Crystallography Open Database

Information card for entry 7061672

Preview

Coordinates	7061672.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H30 Cl N4 O4
Calculated formula	C35 H30 Cl N4 O4
SMILES	Clc1cc([C@@H]2N[C@@]3([C@@H](C(=O)OCC)[C@]42c2c(N(C4=O)C)cccc2)[C@H](NN(C3=O)c2ccccc2)c2ccccc2)ccc1
Title of publication	Catalytic asymmetric construction of dispirotriheterocyclic structures through [3+2] cycloadditions of 4-amino pyrazolone-based azomethine ylides
Authors of publication	Huang, Yue; Bao, Xiaoze; Wei, Xingfu; Zhang, Jianfang; Nawaz, Shah; Qu, Jingping; Wang, Baomin
Journal of publication	New Journal of Chemistry
Year of publication	2022
Journal volume	46
Journal issue	29
Pages of publication	14155 - 14158
a	6.4132 ± 0.0004 Å
b	10.9919 ± 0.0007 Å
c	40.683 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2867.9 ± 0.3 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	5
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	0.0623
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for significantly intense reflections	0.0912
Weighted residual factors for all reflections included in the refinement	0.0979
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
276936 (current)	2022-07-26	cif/ Adding structures of 7061672 via cif-deposit CGI script.	7061672.cif