Crystallography Open Database

Information card for entry 1508495

Preview

Coordinates	1508495.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H13 Cl N2 O S
Calculated formula	C15 H13 Cl N2 O S
SMILES	N1C(=O)CN=C(c2c(Cl)cccc2)c2cc(CC)sc12
Title of publication	Temperature-Dependent Ordering of the Methyl Group in the Crystal Structure of 5-(2-Chlorophenyl)-7-ethyl-1H-thieno [2,3-E][1,4]diazepin-2(3H)-one
Authors of publication	Dutkiewicz, Grzegorz; Kubicki, Maciej; Dayananda, Alaloor S.; Yathirajan, Hemmige S.; Ramesha, Andagar R.
Journal of publication	Crystals
Year of publication	2012
Journal volume	2
Journal issue	3
Pages of publication	1347 - 1356
a	15.1766 ± 0.0019 Å
b	11.2809 ± 0.0014 Å
c	8.9334 ± 0.0014 Å
α	90°
β	98.726 ± 0.013°
γ	90°
Cell volume	1511.7 ± 0.4 Å³
Cell temperature	380 ± 1 K
Ambient diffraction temperature	380 ± 1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1157
Residual factor for significantly intense reflections	0.0645
Weighted residual factors for significantly intense reflections	0.1757
Weighted residual factors for all reflections included in the refinement	0.2065
Goodness-of-fit parameter for all reflections included in the refinement	0.993
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1508495.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508495.cif
69360	2012-12-12	cif/ Adding structures of 1508495 via cif-deposit CGI script.	1508495.cif