Crystallography Open Database

Information card for entry 7158306

Preview

Coordinates	7158306.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H19 N O S2
Calculated formula	C20 H19 N O S2
Title of publication	Dearomatization reaction of β-naphthols with disulfurating reagents.
Authors of publication	Zhang, Shan-Shan; Xue, Jiahui; Gu, Qing; Jiang, Xuefeng; You, Shu-Li
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	40
Pages of publication	8761 - 8771
a	9.8601 ± 0.0003 Å
b	11.9035 ± 0.0003 Å
c	15.2689 ± 0.0004 Å
α	90°
β	101.418 ± 0.001°
γ	90°
Cell volume	1756.64 ± 0.08 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173.01 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	0.0356
Residual factor for significantly intense reflections	0.0343
Weighted residual factors for significantly intense reflections	0.0925
Weighted residual factors for all reflections included in the refinement	0.0937
Goodness-of-fit parameter for all reflections included in the refinement	1.095
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
270512 (current)	2021-11-06	cif/ Updating files of 7158305, 7158306 Original log message: Adding full bibliography for 7158305--7158306.cif.	7158306.cif
269171	2021-09-17	cif/ Adding structures of 7158305, 7158306 via cif-deposit CGI script.	7158306.cif