Crystallography Open Database

Information card for entry 1549338

Preview

Coordinates	1549338.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H21 O2 S
Calculated formula	C19 H21 O2 S
SMILES	s1c([C@@](C)(CO)[C@](O)(C)c2ccccc2)cc2c1cccc2
Title of publication	Cu-catalyzed enantioselective synthesis of tertiary benzylic copper complexes and their <i>in situ</i> addition to carbonyl compounds.
Authors of publication	Cheng, Fengchang; Lu, Wenxin; Huang, Wei; Wen, Lu; Li, Mingfeng; Meng, Fanke
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	22
Pages of publication	4992 - 4998
a	6.612 ± 0.0006 Å
b	7.8997 ± 0.0007 Å
c	15.4119 ± 0.0013 Å
α	90°
β	92.455 ± 0.003°
γ	90°
Cell volume	804.27 ± 0.12 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.084
Residual factor for significantly intense reflections	0.0824
Weighted residual factors for significantly intense reflections	0.2256
Weighted residual factors for all reflections included in the refinement	0.2279
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
228649 (current)	2019-11-17	cif/ Updating files of 1549338, 1549339 Original log message: Adding full bibliography for 1549338--1549339.cif.	1549338.cif
207516	2018-04-30	cif/ Adding structures of 1549338, 1549339 via cif-deposit CGI script.	1549338.cif