Crystallography Open Database

Information card for entry 7120797

7120796 << 7120797 >> 7120798

Preview

Coordinates	7120797.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H34 B N O4 S2
Calculated formula	C21 H34 B N O4 S2
SMILES	S(=O)(=O)(N1[C@H](CS[C@H](C1)CB1OC(C(O1)(C)C)(C)C)C(C)C)c1ccc(cc1)C
Title of publication	Catalyst Free Annulative Thioboration of Unfunctionalized Olefins
Authors of publication	Yang, Chun-Hua; Yang, Zhantao; Chen, Shiqi; Chen, Xixi; Zhang, Litian; Ren, Huijun
Journal of publication	Chem. Commun.
Year of publication	2017
a	6.4466 ± 0.0013 Å
b	13.706 ± 0.003 Å
c	14.92 ± 0.003 Å
α	73.16 ± 0.03°
β	87.55 ± 0.03°
γ	89.48 ± 0.03°
Cell volume	1260.6 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.1566
Residual factor for significantly intense reflections	0.0763
Weighted residual factors for significantly intense reflections	0.2019
Weighted residual factors for all reflections included in the refinement	0.2755
Goodness-of-fit parameter for all reflections included in the refinement	0.891
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
202084 (current)	2017-10-18	cif/ Adding structures of 7120797 via cif-deposit CGI script.	7120797.cif