Crystallography Open Database

Information card for entry 7123839

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Structure parameters

Formula	C16 H13 Br O2 S
Calculated formula	C16 H13 Br O2 S
Title of publication	Lewis Base-Catalyzed Asymmetric Sulfenylation of Alkenes: Construction of Sulfenylated Lactones and Application to the Formal Syntheses of (-)-Nicotlactone B and (−)-Galbacin
Authors of publication	Luo, Hui-Yun; Xie, Yu-Yang; Song, Xu-Feng; Dong, Jia-Wei; Zhu, Deng; Chen, Zhi-Min
Journal of publication	Chemical Communications
Year of publication	2019
a	5.2967 ± 0.0001 Å
b	10.3438 ± 0.0002 Å
c	28.0395 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1536.23 ± 0.05 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0726
Residual factor for significantly intense reflections	0.0685
Weighted residual factors for significantly intense reflections	0.2008
Weighted residual factors for all reflections included in the refinement	0.2062
Goodness-of-fit parameter for all reflections included in the refinement	1.086
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301860 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure.	7123839.cif
216984	2019-07-13	cif/ Adding structures of 7123839, 7123840 via cif-deposit CGI script.	7123839.cif