Crystallography Open Database

Information card for entry 1505344

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Structure parameters

Formula	C13 H13 F3 O2
Calculated formula	C13 H13 F3 O2
SMILES	O=C1C[C@](O)(C[C@H](C1)c1ccccc1)C(F)(F)F.O=C1C[C@@](O)(C[C@@H](C1)c1ccccc1)C(F)(F)F
Title of publication	Regiospecific organocatalytic asymmetric aldol reaction of methyl ketones and alpha,beta-unsaturated trifluoromethyl ketones.
Authors of publication	Wang, Xiao-Jin; Zhao, Yan; Liu, Jin-Tao
Journal of publication	Organic letters
Year of publication	2007
Journal volume	9
Journal issue	7
Pages of publication	1343 - 1345
a	5.638 ± 0.007 Å
b	10.936 ± 0.013 Å
c	11.297 ± 0.013 Å
α	62.895 ± 0.019°
β	88.76 ± 0.019°
γ	81.63 ± 0.02°
Cell volume	612.6 ± 1.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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 all reflections	0.1355
Residual factor for significantly intense reflections	0.0909
Weighted residual factors for significantly intense reflections	0.2339
Weighted residual factors for all reflections included in the refinement	0.2661
Goodness-of-fit parameter for all reflections included in the refinement	0.958
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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