Crystallography Open Database

Information card for entry 7116064

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Structure parameters

Formula	C15 H9 N O4
Calculated formula	C15 H9 N O4
SMILES	O(c1cc2oc(=O)ccc2cc1)C(=O)c1ncccc1
Title of publication	Rational design of coumarin-based supramolecular hydrogelators for cell imaging
Authors of publication	Wei Ji; Guofeng Liu; Mingxin Xu; Xiaoqiu Dou; Chuanliang Feng
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	15545
a	11.595 ± 0.004 Å
b	3.844 ± 0.0014 Å
c	26.917 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	1199.7 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.118
Residual factor for significantly intense reflections	0.046
Weighted residual factors for significantly intense reflections	0.1143
Weighted residual factors for all reflections included in the refinement	0.1623
Goodness-of-fit parameter for all reflections included in the refinement	0.848
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7116064.cif
180274	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/60.	7116064.cif
128996	2014-12-22	cif/ Adding structures of 7116064 via cif-deposit CGI script.	7116064.cif