Crystallography Open Database

Information card for entry 4118216

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Structure parameters

Formula	C31 H35 F3 N2 O3
Calculated formula	C31 H35 F3 N2 O3
SMILES	FC(F)(F)[C@](O)(N1[C@H](C(=O)N[C@H](C(O)(c2ccccc2)c2ccccc2)CC(C)C)CCC1)c1ccccc1
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	15.3726 ± 0.0006 Å
b	16.4674 ± 0.0008 Å
c	17.1716 ± 0.0006 Å
α	90°
β	105.749 ± 0.002°
γ	90°
Cell volume	4183.8 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0858
Residual factor for significantly intense reflections	0.0409
Weighted residual factors for significantly intense reflections	0.0849
Weighted residual factors for all reflections included in the refinement	0.1045
Goodness-of-fit parameter for all reflections included in the refinement	0.975
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.	4118216.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.	4118216.cif
75739	2013-03-13	cif/ Adding structures of 4118216 via cif-deposit CGI script.	4118216.cif