Crystallography Open Database

Information card for entry 7159409

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Coordinates	7159409.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H12 F3 N O2 S
Calculated formula	C17 H12 F3 N O2 S
Title of publication	Organocatalytic enantioselective cross-aldol reaction of aryl ketones with heteroaromatic trifluoromethyl ketone hydrates for the synthesis of α-trifluoromethyl tertiary alcohols.
Authors of publication	Wang, Wei; Qin, Zhaoliang; Tan, Ze; Yang, Wen
Journal of publication	Organic & biomolecular chemistry
Year of publication	2023
Journal volume	21
Journal issue	25
Pages of publication	5234 - 5239
a	25.755 ± 0.003 Å
b	6.9641 ± 0.0008 Å
c	8.7584 ± 0.001 Å
α	90°
β	94.153 ± 0.004°
γ	90°
Cell volume	1566.8 ± 0.3 Å³
Cell temperature	273.15 K
Ambient diffraction temperature	273.15 K
Number of distinct elements	6
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0279
Residual factor for significantly intense reflections	0.0275
Weighted residual factors for significantly intense reflections	0.0699
Weighted residual factors for all reflections included in the refinement	0.0702
Goodness-of-fit parameter for all reflections included in the refinement	1.077
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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