Crystallography Open Database

Information card for entry 7155815

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Structure parameters

Formula	C23 H27 N O5 S2
Calculated formula	C23 H27 N O5 S2
SMILES	S(=O)(=O)(N(CCCC)c1oc(c(c1c1ccccc1)C)CS(=O)(=O)c1ccccc1)C
Title of publication	Palladium-catalyzed tandem cyclization/sulfonylation of homoallenyl amides with sodium sulfinates
Authors of publication	Wan, Yimei; Zhang, Jian; Chen, Yongtao; Kong, Lichun; Luo, Fang; Zhu, Gangguo
Journal of publication	Org. Biomol. Chem.
Year of publication	2017
a	11.6931 ± 0.0006 Å
b	12.6204 ± 0.0006 Å
c	16.4696 ± 0.0008 Å
α	90°
β	104.241 ± 0.003°
γ	90°
Cell volume	2355.8 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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 significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.1053
Weighted residual factors for all reflections included in the refinement	0.1209
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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.	7155815.cif
199731	2017-08-12	cif/ Adding structures of 7155815 via cif-deposit CGI script.	7155815.cif