Crystallography Open Database

Information card for entry 4125088

Preview

Structure parameters

Formula	C11 H12 O3
Calculated formula	C11 H12 O3
SMILES	O[C@@](/C=C/c1ccccc1)(C)C(=O)O
Title of publication	Cobalt-Catalyzed Enantioselective Vinylation of Activated Ketones and Imines.
Authors of publication	Huang, Yuan; Huang, Rui-Zhi; Zhao, Yu
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	20
Pages of publication	6571 - 6576
a	5.8398 ± 0.0002 Å
b	21.5974 ± 0.0008 Å
c	23.1903 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	2924.86 ± 0.18 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0428
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.0929
Weighted residual factors for all reflections included in the refinement	0.0962
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4125088.cif
190287	2017-01-09	cif/4: Fixing Z values and formulae	4125088.cif
183570	2016-06-17	cif/ Updating files of 4125086, 4125087, 4125088 Original log message: Adding full bibliography for 4125086--4125088.cif.	4125088.cif
182934	2016-05-14	cif/ Adding structures of 4125088 via cif-deposit CGI script.	4125088.cif