Crystallography Open Database

Information card for entry 1574405

Preview

Coordinates	1574405.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(1S,2R)-2-phenyl-2-(trifluoromethyl)cyclopropane-1-carbonitrile
Formula	C11 H8 F3 N
Calculated formula	C11 H8 F3 N
Title of publication	Chiral iron porphyrin (+)-D4-(por)FeCl catalyzes highly enantioselective cyclopropanation of alkenes using in situ generated diazoacetonitrile with up to 35 000 product turnover
Authors of publication	Tan, Hao-Chong; Shing, Ka-Pan; Wang, Hua-Hua; Liu, Yungen; Che, Chi-Ming
Journal of publication	Chemical Science
Year of publication	2025
a	7.186 ± 0.0006 Å
b	10.3981 ± 0.0008 Å
c	12.9161 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	965.1 ± 0.13 Å³
Cell temperature	100 ± 0.2 K
Ambient diffraction temperature	100 ± 0.2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0433
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.1063
Weighted residual factors for all reflections included in the refinement	0.1077
Goodness-of-fit parameter for all reflections included in the refinement	1.079
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.34138 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
299280 (current)	2025-04-12	cif/ Adding structures of 1574403, 1574404, 1574405, 1574406, 1574407 via cif-deposit CGI script.	1574405.cif