Crystallography Open Database

Information card for entry 7222442

Preview

Coordinates	7222442.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H23 Cl N3 O
Calculated formula	C22 H23 Cl N3 O
SMILES	Clc1c2c(N3[C@@H]([C@]4(C(=NN(c5ccccc5)C4=O)CC)C2)CCC3)ccc1.Clc1c2c(N3[C@H]([C@@]4(C(=NN(c5ccccc5)C4=O)CC)C2)CCC3)ccc1
Title of publication	Zinc Chloride Catalyzed Stereoselective Construction of Spiropyrazolone Tetrahydroquinolines via Tandem [1,5]-Hydride Shift/Cyclization Sequence
Authors of publication	Wang, Baomin; Zhao, Tuan; Zhang, Huanrui; Cui, Longchen; Qu, Jingping
Journal of publication	RSC Adv.
Year of publication	2015
a	9.4578 ± 0.0005 Å
b	9.4805 ± 0.0005 Å
c	11.6473 ± 0.0006 Å
α	111.339 ± 0.003°
β	91.87 ± 0.003°
γ	99.568 ± 0.003°
Cell volume	954.28 ± 0.09 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0613
Residual factor for significantly intense reflections	0.0545
Weighted residual factors for significantly intense reflections	0.1984
Weighted residual factors for all reflections included in the refinement	0.2092
Goodness-of-fit parameter for all reflections included in the refinement	1.28
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7222442.cif
160448	2015-10-06	cif/ Adding structures of 7222442 via cif-deposit CGI script.	7222442.cif