Crystallography Open Database

Information card for entry 1544262

Preview

Coordinates	1544262.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H10 N2 O2
Calculated formula	C13 H10 N2 O2
SMILES	O1c2c3n(nc(c3ccc2)c2occc2)CC1
Title of publication	Rh(iii)-catalyzed double C‒H activation of aldehyde hydrazones: a route for functionalized 1H-indazole synthesis
Authors of publication	Xu, Pan; Wang, Guoqiang; Wu, Zhongkai; li, Shuhua; Zhu, Chengjian
Journal of publication	Chem. Sci.
Year of publication	2017
Journal volume	8
Journal issue	2
Pages of publication	1303
a	5.2167 ± 0.0007 Å
b	10.4562 ± 0.0012 Å
c	18.815 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1026.3 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
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	0.0379
Residual factor for significantly intense reflections	0.035
Weighted residual factors for significantly intense reflections	0.0828
Weighted residual factors for all reflections included in the refinement	0.0838
Goodness-of-fit parameter for all reflections included in the refinement	1.146
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
191528 (current)	2017-02-04	cif/ Updating files of 1544262 Original log message: Adding full bibliography for 1544262.cif.	1544262.cif
187216	2016-10-08	cif/ Adding structures of 1544262 via cif-deposit CGI script.	1544262.cif