Crystallography Open Database

Information card for entry 4036987

Preview

Coordinates	4036987.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H14 Cl N3 O
Calculated formula	C17 H14 Cl N3 O
SMILES	Clc1ccc(n2nc(c(c2)C)C(=O)Nc2ccccc2)cc1
Title of publication	Formal [4 + 1] Annulation of α-Arylhydrazonoketones and Dimethylsulfoxonium Methylide: One-pot Synthesis of Substituted Pyrazoles and Dihydropyrazoles.
Authors of publication	Zhang, Qian; Yu, Mangfei; Yuan, Jingwen; Zhang, Rui; Liang, Yongjiu; Tian, Jiamei; Dong, Dewen
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	14
Pages of publication	6036 - 6041
a	6.4015 ± 0.0005 Å
b	14.5239 ± 0.0011 Å
c	15.7276 ± 0.0013 Å
α	90°
β	93.4818 ± 0.0015°
γ	90°
Cell volume	1459.6 ± 0.2 Å³
Cell temperature	191 ± 2 K
Ambient diffraction temperature	191.5 K
Number of distinct elements	5
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	0.0858
Residual factor for significantly intense reflections	0.0567
Weighted residual factors for significantly intense reflections	0.1142
Weighted residual factors for all reflections included in the refinement	0.1279
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
235520 (current)	2019-11-23	cif/ Adding structures of 4036987 via cif-deposit CGI script.	4036987.cif