Crystallography Open Database

Information card for entry 7117412

Preview

Coordinates	7117412.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H22 N3 O4
Calculated formula	C26 H23 N3 O4
SMILES	O=C(c1ccccc1)[C@@H](O)[C@@H](n1nc(c(N(=O)=O)c1C)C)c1ccc(cc1)c1ccccc1
Title of publication	Kinetic resolution of 2,3-epoxy 3-aryl ketones via catalytic asymmetric ring-opening with pyrazole derivatives
Authors of publication	Tianyu Huang; Lili Lin; Xiaolei Hu; Jianfeng Zheng; Xiaohua Liu; Xiaoming Feng
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	11374
a	6.9776 ± 0.0001 Å
b	12.8353 ± 0.0001 Å
c	25.7684 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2307.81 ± 0.05 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 ± 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	0.0476
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for significantly intense reflections	0.1249
Weighted residual factors for all reflections included in the refinement	0.1288
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
140000 (current)	2015-07-04	cif/ Adding structures of 7117412 via cif-deposit CGI script.	7117412.cif