Crystallography Open Database

Information card for entry 4508814

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Structure parameters

Formula	C22 H23 N O2
Calculated formula	C22 H23 N O2
SMILES	C(=O)(c1ccc(cc1)C)[O-].c1ccccc1C[NH2+]Cc1ccccc1
Title of publication	Cation-Induced Supramolecular Isomerism in the Hydrogen-Bonded Network of Secondary Ammonium Monocarboxylate Salts: A New Class of Organo Gelator and Their Structures
Authors of publication	Trivedi, Darshak R.; Dastidar, Parthasarathi
Journal of publication	Crystal Growth & Design
Year of publication	2006
Journal volume	6
Journal issue	9
Pages of publication	2114
a	11.2369 ± 0.0009 Å
b	8.9082 ± 0.0007 Å
c	19.2612 ± 0.0017 Å
α	90°
β	106.624 ± 0.001°
γ	90°
Cell volume	1847.5 ± 0.3 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0318
Residual factor for significantly intense reflections	0.029
Weighted residual factors for significantly intense reflections	0.0801
Weighted residual factors for all reflections included in the refinement	0.0827
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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.	4508814.cif
264242	2021-04-16	cif/4 Fixing some Z values and formulae	4508814.cif
179624	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 4/50/88.	4508814.cif
96949	2014-01-29	cif/ Adding structures of 4508814 via cif-deposit CGI script.	4508814.cif