Crystallography Open Database

Information card for entry 2311403

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Structure parameters

Chemical name	Ethyl 2-amino-1-(4-fluorophenyl)-5-oxo-4,5-dihydro-1<i>H</i>-pyrrole-3-carboxylate:
Formula	C13 H13 F N2 O3
Calculated formula	C13 H13 F N2 O3
SMILES	Fc1ccc(N2C(=O)CC(=C2N)C(=O)OCC)cc1
Title of publication	Ethyl 2-amino-1-(4-fluoro-phen-yl)-5-oxo-4,5-di-hydro-1<i>H</i>-pyrrole-3-carboxyl-ate: crystal structure and Hirshfeld surface analysis.
Authors of publication	Patel, U. H.; Jotaniya, Chintan; Shah, D. A.; Socha, Bhavesh
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2017
Journal volume	73
Journal issue	Pt 9
Pages of publication	1336 - 1340
a	5.5357 ± 0.0016 Å
b	8.548 ± 0.002 Å
c	27.026 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	1278.8 ± 0.6 Å³
Cell temperature	273 K
Ambient diffraction temperature	273 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for significantly intense reflections	0.075
Weighted residual factors for all reflections included in the refinement	0.148
Goodness-of-fit parameter for all reflections included in the refinement	1.181
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
301809 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure.	2311403.cif
245858	2019-12-25	cif/ Adding structures of 2311403 via cif-deposit CGI script.	2311403.cif