Crystallography Open Database

Information card for entry 7155870

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Structure parameters

Formula	C17 H15 N O3 S
Calculated formula	C17 H15 N O3 S
SMILES	S1c2c(C(=O)N(C1CC(=O)OC)c1ccccc1)cccc2
Title of publication	Double 1, 4-additions of (Thio)salicylamides/Thiosalicylic Acids with Propiolate Derivatives: A Direct, General Synthesis of Diverse Heterocyclic Scaffolds
Authors of publication	Wang, Huihong; Shi, Tao; Gao, Weiwei; Zhang, Hong-Hua; Wang, Yongqiang; Li, Junfang; Hou, Yong sheng; Chen, Jin-Hong; Peng, Xue; Wang, Zhen
Journal of publication	Org. Biomol. Chem.
Year of publication	2017
a	15.0717 ± 0.0008 Å
b	10.5131 ± 0.0005 Å
c	9.6899 ± 0.0005 Å
α	90°
β	99.871 ± 0.005°
γ	90°
Cell volume	1512.64 ± 0.14 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0696
Residual factor for significantly intense reflections	0.0476
Weighted residual factors for significantly intense reflections	0.0947
Weighted residual factors for all reflections included in the refinement	0.1097
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7155870.cif
200770	2017-09-12	cif/ Adding structures of 7155870 via cif-deposit CGI script.	7155870.cif