Crystallography Open Database

Information card for entry 1508379

Preview

Coordinates	1508379.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-(4-methoxybenzyl)-4-nitro-2H-indazole
Formula	C15 H13 N3 O3
Calculated formula	C15 H13 N3 O3
SMILES	c12c(c(ccc1)N(=O)=O)cn(n2)Cc1ccc(cc1)OC
Title of publication	The Synthesis and Molecular Structure of 2-(4-Methoxybenzyl)-4-nitro-2H-indazole
Authors of publication	Mamat, Constantin; Köckerling, Martin
Journal of publication	Crystals
Year of publication	2012
Journal volume	2
Journal issue	2
Pages of publication	176 - 181
a	6.8994 ± 0.0001 Å
b	9.8052 ± 0.0002 Å
c	11.1525 ± 0.0002 Å
α	71.729 ± 0.001°
β	79.436 ± 0.001°
γ	74.349 ± 0.001°
Cell volume	685.83 ± 0.02 Å³
Cell temperature	143 ± 2 K
Ambient diffraction temperature	143 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.058
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for significantly intense reflections	0.1238
Weighted residual factors for all reflections included in the refinement	0.1352
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
201206 (current)	2017-09-25	cif/ Moving the _publ_section_title data item out of the looped context in entries 1508375, 1508379, 2017164, 2202569, 2214842, 4020361, 7100301.	1508379.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1508379.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508379.cif
68920	2012-11-25	cif/ Adding structures of 1508379 via cif-deposit CGI script.	1508379.cif