Crystallography Open Database

Information card for entry 2206657

2206656 << 2206657 >> 2206658

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Structure parameters

Common name	Thionordazepam
Chemical name	7-Chloro-1,3-dihydro-5-phenyl-2H-1,4-benzodiazepin-2-thione
Formula	C15 H11 Cl N2 S
Calculated formula	C15 H11 Cl N2 S
SMILES	Clc1ccc2NC(=S)CN=C(c2c1)c1ccccc1
Title of publication	Thionordazepam: strong intermolecular N—H···N hydrogen-bonded chains
Authors of publication	Narasegowda, R. S.; Vijaya, T.; Yathirajan, H. S.; Nagaraja, P.; Narasimhamurthy, T.; Rathore, R. S.
Journal of publication	Acta Crystallographica Section E
Year of publication	2005
Journal volume	61
Journal issue	9
Pages of publication	o2934 - o2936
a	9.993 ± 0.002 Å
b	14.223 ± 0.003 Å
c	10.175 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1446.2 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	30
Hermann-Mauguin space group symbol	P n c 2
Hall space group symbol	P 2 -2bc
Residual factor for all reflections	0.1507
Residual factor for significantly intense reflections	0.0615
Weighted residual factors for significantly intense reflections	0.1143
Weighted residual factors for all reflections included in the refinement	0.1416
Goodness-of-fit parameter for all reflections included in the refinement	1.004
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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