Crystallography Open Database

Information card for entry 1574403

Preview

Coordinates	1574403.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(1S,2S)-2-(4-(benzyloxy)phenyl)cyclopropane-1-carbonitrile
Formula	C17 H15 N O
Calculated formula	C17 H15 N O
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	6.1916 ± 0.0008 Å
b	7.5616 ± 0.0009 Å
c	27.676 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1295.7 ± 0.3 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	0.0439
Residual factor for significantly intense reflections	0.0425
Weighted residual factors for significantly intense reflections	0.1111
Weighted residual factors for all reflections included in the refinement	0.1119
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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.	1574403.cif