Crystallography Open Database

Information card for entry 7225577

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Structure parameters

Formula	C11 H10 N2 S
Calculated formula	C11 H10 N2 S
SMILES	S1CCC(=C1Nc1ccccc1)C#N
Title of publication	Catalyst-Free and Selective Synthesis of 2-Aminothiophenes and 2-Amino-4,5-dihydrothiophenes from 4-Thiazolidinones in Water
Authors of publication	Zeng, Fanxun; Liu, Pengjian; Li, Z.; Shao, Xusheng; Xu, Xiaoyong
Journal of publication	RSC Adv.
Year of publication	2016
a	9.3748 ± 0.0016 Å
b	7.8979 ± 0.0013 Å
c	26.98 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1997.6 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0525
Residual factor for significantly intense reflections	0.0412
Weighted residual factors for significantly intense reflections	0.1097
Weighted residual factors for all reflections included in the refinement	0.1185
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7225577.cif
183667	2016-06-17	cif/ Adding structures of 7225577, 7225578 via cif-deposit CGI script.	7225577.cif