Crystallography Open Database

Information card for entry 4105244

Preview

Structure parameters

Formula	C16 H15 Cl O
Calculated formula	C16 H15 Cl O
SMILES	Clc1ccc([C@@H]2[C@H]([C@H]2c2ccccc2)CO)cc1
Title of publication	Enantioselective Synthesis of 1,2,3-Trisubstituted Cyclopropanes Usinggem-Dizinc Reagents
Authors of publication	Lucie E. Zimmer; André B. Charette
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	15624 - 15626
a	14.0829 ± 0.0003 Å
b	14.0829 ± 0.0003 Å
c	5.9129 ± 0.0003 Å
α	90°
β	90°
γ	120°
Cell volume	1015.58 ± 0.06 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	144
Hermann-Mauguin space group symbol	P 31
Hall space group symbol	P 31
Residual factor for all reflections	0.0605
Residual factor for significantly intense reflections	0.0597
Weighted residual factors for significantly intense reflections	0.1567
Weighted residual factors for all reflections included in the refinement	0.1574
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4105244.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4105244.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4105244.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4105244.cif
30438	2011-11-12	../uploads/cif-deposit/cod/cif Adding structures of 4105244 via cif-deposit CGI script.	4105244.cif