Crystallography Open Database

Information card for entry 2238802

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Structure parameters

Chemical name	2-Allyl-7-nitro-2<i>H</i>-indazole
Formula	C10 H9 N3 O2
Calculated formula	C10 H9 N3 O2
SMILES	c12c(cccc1cn(CC=C)n2)N(=O)=O
Title of publication	2-Allyl-7-nitro-2<i>H</i>-indazole
Authors of publication	Kouakou, Assoman; Rakib, El Mostapha; Spinelli, Domenico; Saadi, Mohamed; El Ammari, Lahcen
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	11
Pages of publication	o1603 - o1604
a	8.1848 ± 0.0003 Å
b	8.3253 ± 0.0004 Å
c	16.3194 ± 0.0006 Å
α	84.168 ± 0.002°
β	85.653 ± 0.002°
γ	60.843 ± 0.002°
Cell volume	965.64 ± 0.07 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.056
Residual factor for significantly intense reflections	0.0463
Weighted residual factors for significantly intense reflections	0.1333
Weighted residual factors for all reflections included in the refinement	0.1423
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
301806 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure.	2238802.cif
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238802.cif
91219	2013-12-09	cif/ Adding structures of 2238802 via cif-deposit CGI script.	2238802.cif