Crystallography Open Database

Information card for entry 4132910

Preview

Structure parameters

Formula	C21 H17 Cl O4
Calculated formula	C21 H17 Cl O4
SMILES	Clc1cc(C(=O)O[C@@](C=O)(c2cc3c(cc(OC)cc3)cc2)C)ccc1
Title of publication	Enantioselective Oxidative Coupling of Carboxylic Acids to α-Branched Aldehydes.
Authors of publication	Leth, Lars A.; Næsborg, Line; Reyes-Rodríguez, Gabriel J; Tobiesen, Henriette N.; Iversen, Marc V.; Jørgensen, Karl Anker
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	40
Pages of publication	12687 - 12690
a	7.4513 ± 0.0006 Å
b	12.5611 ± 0.0011 Å
c	18.4953 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	1731.1 ± 0.2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
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	0.0301
Residual factor for significantly intense reflections	0.0286
Weighted residual factors for significantly intense reflections	0.0949
Weighted residual factors for all reflections included in the refinement	0.0976
Goodness-of-fit parameter for all reflections included in the refinement	0.8658
Diffraction radiation wavelength	0.56086 Å
Diffraction radiation type	AgKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301835 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure.	4132910.cif
242785	2019-11-26	cif/ Adding structures of 4132910 via cif-deposit CGI script.	4132910.cif