Crystallography Open Database

Information card for entry 2240712

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Structure parameters

Chemical name	2-(3,4-Dimethoxyphenyl)-4-(thiophen-2-yl)-2,3-dihydro-1,5-benzothiazepine
Formula	C21 H19 N O2 S2
Calculated formula	C21 H19 N O2 S2
SMILES	s1cccc1C1=Nc2c(SC(C1)c1ccc(OC)c(OC)c1)cccc2
Title of publication	2-(3,4-Dimethoxyphenyl)-4-(thiophen-2-yl)-2,3-dihydro-1,5-benzothiazepine
Authors of publication	Manjunath, B. C.; Manjula, M.; Raghavendra, K. R.; Shashikanth, S.; Ajay Kumar, K.; Lokanath, N. K.
Journal of publication	Acta Crystallographica Section E
Year of publication	2014
Journal volume	70
Journal issue	2
Pages of publication	o121
a	8.6188 ± 0.0011 Å
b	9.7463 ± 0.0015 Å
c	11.9018 ± 0.0016 Å
α	100.308 ± 0.01°
β	107.921 ± 0.009°
γ	95.163 ± 0.011°
Cell volume	924.6 ± 0.2 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0859
Residual factor for significantly intense reflections	0.0584
Weighted residual factors for significantly intense reflections	0.154
Weighted residual factors for all reflections included in the refinement	0.1802
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181907 (current)	2016-04-06	hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/07	2240712.cif 2240712.hkl
136869	2015-05-18	cif/ hkl/ Adding structures of 2240712 via cif-deposit CGI script.	2240712.cif 2240712.hkl