Crystallography Open Database

Information card for entry 1574404

Preview

Coordinates	1574404.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(1S,2S)-2-(4-nitrophenyl)cyclopropane-1-carbonitrile
Formula	C20 H16 N4 O4
Calculated formula	C20 H16 N4 O4
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	9.2102 ± 0.0014 Å
b	6.6977 ± 0.001 Å
c	14.702 ± 0.002 Å
α	90°
β	98.797 ± 0.004°
γ	90°
Cell volume	896.3 ± 0.2 Å³
Cell temperature	100 ± 0.2 K
Ambient diffraction temperature	100 ± 0.2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0399
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.106
Weighted residual factors for all reflections included in the refinement	0.1064
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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.	1574404.cif