Crystallography Open Database

Information card for entry 2241639

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Structure parameters

Chemical name	(<i>Z</i>)-5-[2-(Benzo[<i>b</i>]thiophen-2-yl)-1-(3,5-dimethoxyphenyl)ethenyl]-1<i>H</i>-tetrazole methanol monosolvate
Formula	C20 H20 N4 O3 S
Calculated formula	C20 H20 N4 O3 S
Title of publication	Crystal structures of (<i>Z</i>)-5-[2-(benzo[<i>b</i>]thiophen-2-yl)-1-(3,5-dimethoxyphenyl)ethenyl]-1<i>H</i>-tetrazole and (<i>Z</i>)-5-[2-(benzo[<i>b</i>]thiophen-3-yl)-1-(3,4,5-trimethoxyphenyl)ethenyl]-1<i>H</i>-tetrazole
Authors of publication	Penthala, Narsimha Reddy; Yadlapalli, Jaishankar K. B.; Parkin, Sean; Crooks, Peter A.
Journal of publication	Acta Crystallographica Section E
Year of publication	2016
Journal volume	72
Journal issue	5
Pages of publication	652 - 655
a	18.2226 ± 0.0004 Å
b	13.7954 ± 0.0005 Å
c	15.5594 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	3911.4 ± 0.2 Å³
Cell temperature	90 ± 0.2 K
Ambient diffraction temperature	90 ± 0.2 K
Number of distinct elements	5
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0432
Residual factor for significantly intense reflections	0.0419
Weighted residual factors for significantly intense reflections	0.1075
Weighted residual factors for all reflections included in the refinement	0.1085
Goodness-of-fit parameter for all reflections included in the refinement	1.096
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181991 (current)	2016-04-09	cif/ hkl/ Adding structures of 2241639, 2241640 via cif-deposit CGI script.	2241639.cif 2241639.hkl