Crystallography Open Database

Information card for entry 4132233

Preview

Coordinates	4132233.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H22 N2 O9
Calculated formula	C30 H22 N2 O9
SMILES	O1C(=O)c2ccc(cc2C21c1ccc(O)cc1Oc1cc(O)ccc21)C1=N(=NOC1=O)c1ccc(OC)cc1.OC
Title of publication	Discovery of Fluorogenic Diarylsydnone-Alkene Photoligation: Conversion of ortho-Dual-Twisted Diarylsydnones into Planar Pyrazolines.
Authors of publication	Zhang, Linmeng; Zhang, Xiaocui; Yao, Zhuojun; Jiang, Shichao; Deng, Jiajie; Li, Bo; Yu, Zhipeng
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	24
Pages of publication	7390 - 7394
a	10.0804 ± 0.0004 Å
b	20.9776 ± 0.0008 Å
c	12.4916 ± 0.0004 Å
α	90°
β	98.816 ± 0.003°
γ	90°
Cell volume	2610.3 ± 0.17 Å³
Cell temperature	143.1 ± 0.2 K
Ambient diffraction temperature	143.1 ± 0.2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0776
Residual factor for significantly intense reflections	0.0495
Weighted residual factors for significantly intense reflections	0.1057
Weighted residual factors for all reflections included in the refinement	0.1245
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
242234 (current)	2019-11-26	cif/ Adding structures of 4132233 via cif-deposit CGI script.	4132233.cif