Crystallography Open Database

Information card for entry 4117962

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Structure parameters

Formula	C20 H21 Br F3 N O3
Calculated formula	C20 H21 Br F3 N O3
Title of publication	Rhodium-Catalyzed Dynamic Kinetic Asymmetric Transformations of Racemic Tertiary Allylic Trichloroacetimidates with Anilines
Authors of publication	Jeffrey S. Arnold; Hien M. Nguyen
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	8380 - 8383
a	11.7144 ± 0.0012 Å
b	8.8267 ± 0.001 Å
c	20.144 ± 0.003 Å
α	90°
β	101.94 ± 0.005°
γ	90°
Cell volume	2037.8 ± 0.4 Å³
Cell temperature	190 ± 2 K
Ambient diffraction temperature	190 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0472
Residual factor for significantly intense reflections	0.0344
Weighted residual factors for significantly intense reflections	0.0744
Weighted residual factors for all reflections included in the refinement	0.0795
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4117962.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4117962.cif
75105	2013-03-07	cif/ Adding structures of 4117962 via cif-deposit CGI script.	4117962.cif