Publication: C18h12f3no2, C15h11f3ıno2, C23h16n2os, C18h13n3o5, C20h17f2no, C21h21no2 Organik Bileşiklerinin Tek Kristal X-ışını Yöntemi İle Yapı Analizi
Abstract
Bu tez çalışmasında, 2-[(E)-(Naftalen-2-ylimino)metil]-4-(trifluorometoksi)fenol C18H12F3NO2 (I), 2-{(E)-[(3-iyodo-4-metilfenil)imin]metil}-4-(triflorometoksi)fenol C15H11F3INO2 (II), (2Z)-2-[(2E)-(1- benzothiophen-3- ylmethylidene) hydrazinylidene C23H16N2OS (III), 2-Metil-3-nitro-N-{(E)-[5-(4-nitrofenil)furan-2-il]metiliden}anilin C18H12F3NO2 (IV), (E)-1-(2,5-diflorofenil)-N-((2-ethoxynapthalen-1-il)metilen)-metamin C20H17F2NO (V) ve (E)-4-etoksi-N-((2-ethoxynapthalen-1-il)metilen)anilin C21H21NO2 (VI) bileşiklerinin kristal yapıları, tek kristal X-ışını kırınımı yöntemi kullanılarak, SHELXS-97 programı yardımı ile direkt yöntemler kullanılarak çözülmüş ve SHELXL-97 programı kullanılarak en küçük kareler yöntemi ile arıtılmıştır.Monoklinik sistemde kristallenen (I) bileşiğinin uzay grubu P21/c' dir. Düzlemsel olmayan kristalin naftalen grubu ile benzen halkası arasındaki açı 47.21 (3)°'dir. Kristal yapı, C?H???O ve C?H???F moleküller arası etkileşmeleri ile kararlı haldedir. Arıtım sonunda elde edilen bazı parametreleri; a=17.0813(10)Å, b=14.1248(8)Å, c=6.1900(5)Å, ?=90.00°, ß=99.669(6)°, ?=90.00°, V=1472.25(17)Å3, Z=4, Dx=1.495Mgm-3, ?(MoK?)=0.71073Å, ?=0.123mm-1, T=123K, F000=680, R=0.050, Rw=0.130, S=1.09'dur.Triklinik sistemde kristallenen (II) bileşiğinin uzay grubu P1 ?'dir. Düzlemsel olmayan kristalin iki benzen halkası arasındaki açı 12.4(2)°'dir. Kristal yapı C?H???? etkileşimleri ile kararlı haldedir. Arıtım sonunda elde edilen bazı parametreleri; a=4.6733(3)Å, b=6.6441(5)Å, c=25.2825(19)Å, ?=86.970(6)°, ß=86.386(6)°, ?=78.087(5)°, V=765.95(10)Å3, Z=2, Dx=1.826Mgm-3, ?(MoK?)=0.71073Å, ?=2.13mm-1, T=296K, F000= 408, R= 0.066, Rw=0.107, S=1.04'tür.Monoklinik sistemde kristallenen (III) bileşiğinin uzay grubu P21/c' dir. Düzlemsel olmayan kristalin benzotiofen grubu ile benzen halkaları arasındaki açı 77.61 (7)°'dir. Kristal yapı, C?H???? etkileşimleri ile kararlı haldedir. Arıtım sonunda elde edilen bazı parametreleri; a=17.1009(7)Å, b=8.7700(4)Å, c=13.1170(6)Å, ?=90.00°, ß=103.898(4)°, ?=90.00°, V=1909.63(15)Å3, Z=4, Dx=1.282Mgm-3, ?(MoK?)=0.71073Å, ?=0.18mm-1, T=293K, F000= 768, R= 0.025, Rw=0.121, S=1.07'dir.Monoklinik sistemde kristallenen (IV) bileşiğinin uzay grubu P 21/c' dir. Düzlemsel olmayan kristalin furan ile benzen halkaları arasındaki açı 45.43(3)°'dir. Kristal yapı, C?H???O ve ????? moleküller arası etkileşmeleri ile kararlı haldedir. Arıtım sonunda elde edilen bazı parametreleri; a=10.9026(3)Å, b=10.2798(3)Å, c=14.2962(3)Å, ?=90.00°, ß=101.529(2)°, ?=90.00°, V=1569.94(7)Å3, Z=4, Dx=1.486Mgm-3, ?(CuK?) = 1.5418, ?=0.93mm-1, T=293K, F000= 728, R= 0.028, Rw=0.118, S=1.05'tir.Monoklinik sistemde kristallenen (V) bileşiğinin uzay grubu P21/c' dir. Düzlemsel olmayan kristalin naftalen ile benzen halkası arasındaki açı 85.82 (7)°'dir. Kristal yapı, C?H???F moleküler arası etkileşmeleri ile kararlı haldedir. Arıtım sonunda elde edilen bazı parametreleri; a=12.5963(8)Å, b=14.3010(8)Å, c=9.8693(8)Å, ?=90.00°, ß=108.672(8)°, ?=90.00°, V=1684.3(2)Å3, Z=4, Dx=1.283Mgm-3, ?(MoK?)=0.71073Å, ?=0.09mm-1, T=293K, F000= 680, R= 0.018, Rw=0.151, S=1.06'dır.Monoklinik sistemde kristallenen (VI) bileşiğinin uzay grubu P21/c' dir. Düzlemsel olmayan kristal naftalen sistem ile benzen halkasından oluşmuş ve aralarındaki açı 47.21 (3)°'dir. Kristal yapı, C?H???O moleküller arası etkileşmeleri ile kararlı haldedir. Arıtım sonunda elde edilen bazı parametreleri; a=16.4027(15)Å, b=23.1235(18)Å, c=9.7419(8)Å, ?=90.00°, ß=106.201(9)°, ?=90.00°, V=3548.3(5)Å3, Z=8, Dx=1.196Mgm-3, ?(MoK?)=0.71073Å, ?=0.09mm-1, T=293K, F000= 1360, R= 0.044, Rw=0.158, S=1.05'dir.Anahtar Kelimeler: X-ışını kırınımı, Schiff bazları, Naftalen, Benzotiofen.
In this study, the crystal structures of 2-[(E)-(Naphthalen-2-ylimino)methyl]- 4-(trifluoromethoxy)phenol C18H12F3NO2 (I), 2-{(E)-[(3-Iodo-4-methylphenyl)imino]-methyl}-4-(trifluoromethoxy)phenol C15H11F3INO2 (II), (Z)-2-[(E)-2-(1)Benzothiophen-3-ylmethylidene)hydrazin-1-ylidene]-1,2-diphenylethanone C23H16N2OS (III), 2-Methyl-3-nitro-N-{(E)-[5-(4-nitrophenyl) furan-2 yl ]methylidene}anilineC18H12F3NO2 (IV), ((E)-1-(2,5-difluorophenyl)-N-((2-ethoxynaphthalen-1-yl)methylene)methanamine C20H17F2NO (V) and (E)-4-ethoxy-N-((2-ethoxynaphthalen-1-yl)methylene)aniline C21H21NO2 (VI) were explicated by single crystal X-ray diffraction method. The structures have been solved by using direct methods with the program SHELXS-97 (Sheldrick, 1997) and refined by using least squares refinement with the program SHELXL-97 (Sheldrick, 1997).The compound (I) belongs to the monoclinic P 21/c space group. Molecule is not planar. The angle between the benzene ring and the naphthalene system is 47.21 (3)°. Crystal structure is stabilized by C?H???O and C?H???F intermolecular contacts. Some of the parameters obtained at the end of the treatment; a=17.0813(10)Å, b=14.1248(8)Å, c=6.1900(5)Å, ?=90.00°, ß=99.669(6)°, ?=90.00°, V=1472.25(17)Å3, Z=4, Dx=1.495Mgm-3, ?(MoK?)=0.71073Å, ?=0.123mm-1, T=123K, F000= 680, R= 0.050, Rw=0.130, S=1.09. The compound (II) belongs to the triclinic P1 ? space group. Molecule is not planar. The angle between the benzene rings is 12.4(2)°. Crystal structure is stabilized by C?H???? interactions. Some of the parameters obtained at the end of the treatment; a=4.6733(3)Å, b=6.6441(5)Å, c=25.2825(19)Å, ?=86.970(6)°, ß=86.386(6)°, ?=78.087(5)°, V=765.95(10)Å3, Z=2, Dx=1.826Mgm-3, ?(MoK?)=0.71073Å, ?=2.13mm-1, T=296K, F000= 408, R= 0.066, Rw=0.107, S=1.04.The compound (III) belongs to the monoclinic P 21/c space group. Molecule is not planar. The angle between the benzene ring and the benzothiophene system is 77.61 (7)°. Crystal structure is stabilized by C?H???? interactions. Some of the parameters obtained at the end of the treatment; a=17.1009(7)Å, b=8.7700(4)Å, c=13.1170(6)Å, ?=90.00°, ß=103.898(4)°, ?=90.00°, V=1909.63(15)Å3, Z=4, Dx=1.282Mgm-3, ?(MoK?)=0.71073Å, ?=0.18mm-1, T=293K, F000= 768, R= 0.025, Rw=0.121, S=1.07.The compound (IV) belongs to the monoclinic P 21/c space group. Molecule is not planar. The angle between the benzene ring and furan ring is 45.43(3)°. Crystal structure is stabilized by C?H???? interactions and C?H???O intermolecular contacts. Some of the parameters obtained at the end of the treatment; a=10.9026(3)Å, b=10.2798(3)Å, c=14.2962(3)Å, ?=90.00°, ß=101.529(2)°, ?=90.00°, V=1569.94(7)Å3, Z=4, Dx=1.486Mgm-3, ?(CuK?) = 1.5418, ?=0.93mm-1, T=293K, F000= 728, R= 0.028, Rw=0.118, S=1.05.The compound (V) belongs to the monoclinic P 21/c space group. Molecule is not planar. The angle between the benzene ring and the naphthalene system is 85.82 (7)°.Crystal structure is stabilized by C?H???F intermolecular contacts. Some of the parameters obtained at the end of the treatment; a=12.5963(8)Å, b=14.3010(8)Å, c=9.8693(8)Å, ?=90.00°, ß=108.672(8)°, ?=90.00°, V=1684.3(2)Å3, Z=4, Dx=1.283Mgm-3, ?(MoK?)=0.71073Å, ?=0.09mm-1, T=293K, F000= 680, R= 0.018, Rw=0.151, S=1.06.The compound (VI) belongs to the monoclinic P 21/c space group. Molecule is not planar. The angle between the benzene ring and the naphthalene system is 47.21 (3)°. Crystal structure is stabilized by C?H???O intermolecular contacts. Some of the parameters obtained at the end of the treatment; a=16.4027(15)Å, b=23.1235(18)Å, c=9.7419(8)Å, ?=90.00°, ß=106.201(9)°, ?=90.00°, V=3548.3(5)Å3, Z=8, Dx=1.196Mgm-3, ?(MoK?)=0.71073Å, ?=0.09mm-1, T=293K, F000= 1360, R= 0.044, Rw=0.158, S=1.05.Key Words: X-ray Diffraction, Schiff bases, Naphthalene, Benzothiophene.
In this study, the crystal structures of 2-[(E)-(Naphthalen-2-ylimino)methyl]- 4-(trifluoromethoxy)phenol C18H12F3NO2 (I), 2-{(E)-[(3-Iodo-4-methylphenyl)imino]-methyl}-4-(trifluoromethoxy)phenol C15H11F3INO2 (II), (Z)-2-[(E)-2-(1)Benzothiophen-3-ylmethylidene)hydrazin-1-ylidene]-1,2-diphenylethanone C23H16N2OS (III), 2-Methyl-3-nitro-N-{(E)-[5-(4-nitrophenyl) furan-2 yl ]methylidene}anilineC18H12F3NO2 (IV), ((E)-1-(2,5-difluorophenyl)-N-((2-ethoxynaphthalen-1-yl)methylene)methanamine C20H17F2NO (V) and (E)-4-ethoxy-N-((2-ethoxynaphthalen-1-yl)methylene)aniline C21H21NO2 (VI) were explicated by single crystal X-ray diffraction method. The structures have been solved by using direct methods with the program SHELXS-97 (Sheldrick, 1997) and refined by using least squares refinement with the program SHELXL-97 (Sheldrick, 1997).The compound (I) belongs to the monoclinic P 21/c space group. Molecule is not planar. The angle between the benzene ring and the naphthalene system is 47.21 (3)°. Crystal structure is stabilized by C?H???O and C?H???F intermolecular contacts. Some of the parameters obtained at the end of the treatment; a=17.0813(10)Å, b=14.1248(8)Å, c=6.1900(5)Å, ?=90.00°, ß=99.669(6)°, ?=90.00°, V=1472.25(17)Å3, Z=4, Dx=1.495Mgm-3, ?(MoK?)=0.71073Å, ?=0.123mm-1, T=123K, F000= 680, R= 0.050, Rw=0.130, S=1.09. The compound (II) belongs to the triclinic P1 ? space group. Molecule is not planar. The angle between the benzene rings is 12.4(2)°. Crystal structure is stabilized by C?H???? interactions. Some of the parameters obtained at the end of the treatment; a=4.6733(3)Å, b=6.6441(5)Å, c=25.2825(19)Å, ?=86.970(6)°, ß=86.386(6)°, ?=78.087(5)°, V=765.95(10)Å3, Z=2, Dx=1.826Mgm-3, ?(MoK?)=0.71073Å, ?=2.13mm-1, T=296K, F000= 408, R= 0.066, Rw=0.107, S=1.04.The compound (III) belongs to the monoclinic P 21/c space group. Molecule is not planar. The angle between the benzene ring and the benzothiophene system is 77.61 (7)°. Crystal structure is stabilized by C?H???? interactions. Some of the parameters obtained at the end of the treatment; a=17.1009(7)Å, b=8.7700(4)Å, c=13.1170(6)Å, ?=90.00°, ß=103.898(4)°, ?=90.00°, V=1909.63(15)Å3, Z=4, Dx=1.282Mgm-3, ?(MoK?)=0.71073Å, ?=0.18mm-1, T=293K, F000= 768, R= 0.025, Rw=0.121, S=1.07.The compound (IV) belongs to the monoclinic P 21/c space group. Molecule is not planar. The angle between the benzene ring and furan ring is 45.43(3)°. Crystal structure is stabilized by C?H???? interactions and C?H???O intermolecular contacts. Some of the parameters obtained at the end of the treatment; a=10.9026(3)Å, b=10.2798(3)Å, c=14.2962(3)Å, ?=90.00°, ß=101.529(2)°, ?=90.00°, V=1569.94(7)Å3, Z=4, Dx=1.486Mgm-3, ?(CuK?) = 1.5418, ?=0.93mm-1, T=293K, F000= 728, R= 0.028, Rw=0.118, S=1.05.The compound (V) belongs to the monoclinic P 21/c space group. Molecule is not planar. The angle between the benzene ring and the naphthalene system is 85.82 (7)°.Crystal structure is stabilized by C?H???F intermolecular contacts. Some of the parameters obtained at the end of the treatment; a=12.5963(8)Å, b=14.3010(8)Å, c=9.8693(8)Å, ?=90.00°, ß=108.672(8)°, ?=90.00°, V=1684.3(2)Å3, Z=4, Dx=1.283Mgm-3, ?(MoK?)=0.71073Å, ?=0.09mm-1, T=293K, F000= 680, R= 0.018, Rw=0.151, S=1.06.The compound (VI) belongs to the monoclinic P 21/c space group. Molecule is not planar. The angle between the benzene ring and the naphthalene system is 47.21 (3)°. Crystal structure is stabilized by C?H???O intermolecular contacts. Some of the parameters obtained at the end of the treatment; a=16.4027(15)Å, b=23.1235(18)Å, c=9.7419(8)Å, ?=90.00°, ß=106.201(9)°, ?=90.00°, V=3548.3(5)Å3, Z=8, Dx=1.196Mgm-3, ?(MoK?)=0.71073Å, ?=0.09mm-1, T=293K, F000= 1360, R= 0.044, Rw=0.158, S=1.05.Key Words: X-ray Diffraction, Schiff bases, Naphthalene, Benzothiophene.
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