Crystallography Open Database

Information card for entry 4118217

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Structure parameters

Formula	C11 H10 Cl F3 O2
Calculated formula	C11 H10 Cl F3 O2
SMILES	Clc1ccc([C@](O)(C(F)(F)F)CC(=O)C)cc1
Title of publication	Highly Enantioselective Organocatalytic Trifluoromethyl Carbinol Synthesis-A Caveat on Reaction Times and Product Isolation
Authors of publication	Nongnaphat Duangdee; Wacharee Harnying; Giuseppe Rulli; Jörg-M. Neudörfl; Harald Gröger; Albrecht Berkessel
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	11196 - 11205
a	9.2509 ± 0.0006 Å
b	15.2491 ± 0.0015 Å
c	15.8315 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	2233.3 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.098
Residual factor for significantly intense reflections	0.0464
Weighted residual factors for significantly intense reflections	0.0667
Weighted residual factors for all reflections included in the refinement	0.0784
Goodness-of-fit parameter for all reflections included in the refinement	0.974
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4118217.cif
178953	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/82.	4118217.cif
75740	2013-03-13	cif/ Adding structures of 4118217 via cif-deposit CGI script.	4118217.cif