Crystallography Open Database

Information card for entry 7156835

Preview

Coordinates	7156835.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)formamide
Formula	C10 H10 F3 N O2
Calculated formula	C10 H10 F3 N O2
Title of publication	Bianthryl-based organocatalysts for the asymmetric Henry reaction of fluoroketones.
Authors of publication	Otevrel, Jan; Svestka, David; Bobal, Pavel
Journal of publication	Organic & biomolecular chemistry
Year of publication	2019
Journal volume	17
Journal issue	21
Pages of publication	5244 - 5248
a	6.6617 ± 0.0005 Å
b	6.6834 ± 0.0005 Å
c	22.736 ± 0.002 Å
α	90°
β	95.148 ± 0.006°
γ	90°
Cell volume	1008.19 ± 0.14 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0342
Residual factor for significantly intense reflections	0.0315
Weighted residual factors for significantly intense reflections	0.0731
Weighted residual factors for all reflections included in the refinement	0.0748
Goodness-of-fit parameter for all reflections included in the refinement	0.965
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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