Crystallography Open Database

Information card for entry 7238785

Preview

Coordinates	7238785.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H15 Cl N3 O
Calculated formula	C13 H15 Cl N3 O
Title of publication	Solvent-controlled, regio-switchable formation of 3-/5-arylaminopyrazole isomer in cyclocondensation of β-aminoenones with hydrazides: intermolecular hydrogen bonding plays a role
Authors of publication	Xiang, Dexuan; Bi, Xihe; Liao, Peiqiu; Fang, Guichun; Wang, Zikun; Xin, Xiaoqing; Dong, Dewen
Journal of publication	RSC Adv.
Year of publication	2013
Journal volume	3
Journal issue	2
Pages of publication	386
a	10.1813 ± 0.0014 Å
b	11.4717 ± 0.0015 Å
c	13.7287 ± 0.0018 Å
α	92.49 ± 0.002°
β	91.719 ± 0.002°
γ	107.966 ± 0.002°
Cell volume	1522.3 ± 0.4 Å³
Cell temperature	185 ± 2 K
Ambient diffraction temperature	185 ± 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	0.1146
Residual factor for significantly intense reflections	0.0779
Weighted residual factors for significantly intense reflections	0.2134
Weighted residual factors for all reflections included in the refinement	0.2315
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
244351 (current)	2019-11-28	cif/ Adding structures of 7238785, 7238786 via cif-deposit CGI script.	7238785.cif