Crystallography Open Database

Information card for entry 7153433

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Structure parameters

Formula	C13 H9 N3 O2
Calculated formula	C13 H9 N3 O2
SMILES	C1(=O)C(=N\Nc2ccccc2)/C(=O)n2cccc12
Title of publication	Pyrrolizine-1,3-dione.
Authors of publication	McNab, Hamish; Montgomery, James; Parsons, Simon; Tredgett, David G.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2010
Journal volume	8
Journal issue	19
Pages of publication	4383 - 4387
a	6.1911 ± 0.0003 Å
b	7.8957 ± 0.0004 Å
c	21.7772 ± 0.001 Å
α	90°
β	91.924 ± 0.003°
γ	90°
Cell volume	1063.94 ± 0.09 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
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	0.0589
Residual factor for significantly intense reflections	0.0464
Weighted residual factors for all reflections	0.1205
Weighted residual factors for significantly intense reflections	0.1179
Weighted residual factors for all reflections included in the refinement	0.1205
Goodness-of-fit parameter for all reflections included in the refinement	0.974
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
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7153433.cif
180320	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/34.	7153433.cif
93768	2014-01-13	cif/ Adding structures of 7153432, 7153433 via cif-deposit CGI script.	7153433.cif