Crystallography Open Database

Information card for entry 4113060

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Structure parameters

Formula	C20 H21 F3 O2
Calculated formula	C20 H21 F3 O2
SMILES	FC(F)(F)[C@H]([C@H](O)c1ccccc1)C(=O)C(C)(Cc1ccccc1)C.FC(F)(F)[C@@H]([C@@H](O)c1ccccc1)C(=O)C(C)(Cc1ccccc1)C
Title of publication	Direct Generation of Ti-Enolate of α-CF3 Ketone: Theoretical Study and High-Yielding and Diastereoselective Aldol Reaction
Authors of publication	Yoshimitsu Itoh; Masahiro Yamanaka; Koichi Mikami
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	13174 - 13175
a	6.469 ± 0.004 Å
b	10.934 ± 0.006 Å
c	13.371 ± 0.009 Å
α	73.9 ± 0.02°
β	88.25 ± 0.03°
γ	76.29 ± 0.02°
Cell volume	882.1 ± 0.9 Å³
Cell temperature	193.1 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.096
Weighted residual factors for all reflections included in the refinement	0.162
Goodness-of-fit parameter for all reflections included in the refinement	0.991
Diffraction radiation wavelength	0.7107 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.	4113060.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4113060.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113060.cif
65480	2012-09-05	cif/ Adding structures of 4113060 via cif-deposit CGI script.	4113060.cif