Crystallography Open Database

Information card for entry 2238799

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Structure parameters

Chemical name	Pyrrolidinium-2-carboxylate–4-nitrophenol (1/2)
Formula	C17 H19 N3 O8
Calculated formula	C17 H19 N3 O8
SMILES	c1(ccc(cc1)O)N(=O)=O.c1(ccc(cc1)O)N(=O)=O.C(=O)([C@@H]1CCC[NH2+]1)[O-]
Title of publication	Pyrrolidinium-2-carboxylate–4-nitrophenol (1/2)
Authors of publication	Sowmya, Narayanan Swarna; Vidyalakshmi, Yechuri; Sampathkrishnan, Sadasivam; Srinivasan, Thothadri; Velmurugan, Devadasan
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	11
Pages of publication	o1723
a	5.9045 ± 0.0003 Å
b	15.6099 ± 0.0007 Å
c	20.0424 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	1847.28 ± 0.15 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0491
Residual factor for significantly intense reflections	0.0365
Weighted residual factors for significantly intense reflections	0.087
Weighted residual factors for all reflections included in the refinement	0.0936
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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.	2238799.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.	2238799.cif
91216	2013-12-09	cif/ Adding structures of 2238799 via cif-deposit CGI script.	2238799.cif