Crystallography Open Database

Information card for entry 7225854

Preview

Structure parameters

Formula	C11 H15 N O5
Calculated formula	C11 H15 N O5
SMILES	O(c1ccc([NH3+])cc1)C.OC(=O)CCC(=O)[O-]
Title of publication	Anion assisted supramolecular self-assemblies of succinate and malate adducts: Crystal structure and Theoretical modelling
Authors of publication	RUBALINGAM, PADMAVATHY; N, Karthikeyan; Duraisamy, Sathya; R, Jagan; R., Mohan Kumar; Kandasamy, Sivakumar
Journal of publication	RSC Adv.
Year of publication	2016
a	14.32 ± 0.002 Å
b	9.6613 ± 0.0013 Å
c	17.751 ± 0.003 Å
α	90°
β	96.215 ± 0.005°
γ	90°
Cell volume	2441.4 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0965
Residual factor for significantly intense reflections	0.0462
Weighted residual factors for significantly intense reflections	0.1069
Weighted residual factors for all reflections included in the refinement	0.1548
Goodness-of-fit parameter for all reflections included in the refinement	0.906
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7225854.cif
192220	2017-02-17	cif/7 Fixing Z values and formulae	7225854.cif
184278	2016-07-07	cif/ Adding structures of 7225852, 7225853, 7225854, 7225855 via cif-deposit CGI script.	7225854.cif