Crystallography Open Database

Information card for entry 1542999

Preview

Structure parameters

Formula	C15 H15 Cl
Calculated formula	C15 H15 Cl
SMILES	Clc1ccc(c(c1)C)[C@@H](C)c1ccccc1
Title of publication	Cobalt-Catalyzed Asymmetric Hydrogenation of 1,1-Diarylethenes.
Authors of publication	Chen, Jianhui; Chen, Chenhui; Ji, Chonglei; Lu, Zhan
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	7
Pages of publication	1594 - 1597
a	7.122 ± 0.0005 Å
b	12.4596 ± 0.0009 Å
c	29.1959 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	2590.8 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 K
Number of distinct elements	3
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	0.1047
Residual factor for significantly intense reflections	0.0579
Weighted residual factors for significantly intense reflections	0.1201
Weighted residual factors for all reflections included in the refinement	0.142
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1542999.cif
181389	2016-04-04	cif/ Adding structures of 1542999 via cif-deposit CGI script.	1542999.cif