Crystallography Open Database

Information card for entry 4502725

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Structure parameters

Formula	C21 H23 N O6
Calculated formula	C21 H23 N O6
SMILES	O=C(OC)c1c(nc(c(c1/C=C/c1cc(OC)cc(OC)c1)C(=O)OC)C)C
Title of publication	Comparing molecular gelators and nongelators based on solubilities and solid-state interactions.
Authors of publication	Chen, Jing; Kampf, Jeff W.; McNeil, Anne J.
Journal of publication	Langmuir : the ACS journal of surfaces and colloids
Year of publication	2010
Journal volume	26
Journal issue	16
Pages of publication	13076 - 13080
a	7.3244 ± 0.0005 Å
b	34.275 ± 0.003 Å
c	23.3578 ± 0.0017 Å
α	90°
β	95.066 ± 0.001°
γ	90°
Cell volume	5840.9 ± 0.8 Å³
Cell temperature	85 ± 2 K
Ambient diffraction temperature	85 ± 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	0.0726
Residual factor for significantly intense reflections	0.0506
Weighted residual factors for significantly intense reflections	0.1196
Weighted residual factors for all reflections included in the refinement	0.1314
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4502725.cif
179558	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/27.	4502725.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4502725.cif
36724	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4502725 via cif-deposit CGI script.	4502725.cif