Crystallography Open Database

Information card for entry 1543166

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Structure parameters

Common name	(±)-3-<i>tert</i>-Butyl-4-(4-chlorophenyl)-1-phenyl-1<i>H</i>-pyrazolo[3,4-<i>e</i>][1,4]thiazepin-7(4<i>H</i>,6<i>H</i>,8<i>H</i>)-one
Formula	C22 H22 Cl N3 O S
Calculated formula	C22 H22 Cl N3 O S
SMILES	S1CC(=O)Nc2n(nc(c2C1c1ccc(Cl)cc1)C(C)(C)C)c1ccccc1
Title of publication	3-<i>tert</i>-Butyl-4-(4-chlorophenyl)-1-phenyl-1<i>H</i>-pyrazolo[3,4-<i>e</i>][1,4]thiazepin-7(4<i>H</i>,6<i>H</i>,8<i>H</i>)-one
Authors of publication	Moreno-Fuquen, Rodolfo; Castillo, Juan C.; Abonia, Rodrigo; Tenorio, Juan C.; Ellena, Javier
Journal of publication	IUCrData
Year of publication	2016
Journal volume	1
Journal issue	4
Pages of publication	x160608
a	9.7478 ± 0.0003 Å
b	25.2229 ± 0.0008 Å
c	8.6354 ± 0.0002 Å
α	90°
β	101.733 ± 0.002°
γ	90°
Cell volume	2078.8 ± 0.1 Å³
Cell temperature	295 K
Ambient diffraction temperature	295 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	0.108
Residual factor for significantly intense reflections	0.0483
Weighted residual factors for significantly intense reflections	0.1037
Weighted residual factors for all reflections included in the refinement	0.1146
Goodness-of-fit parameter for all reflections included in the refinement	0.945
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1543166.cif 1543166.hkl
182306	2016-04-28	cif/ hkl/ Adding structures of 1543166 via cif-deposit CGI script.	1543166.cif 1543166.hkl