Crystallography Open Database

Information card for entry 1513045

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Structure parameters

Formula	C18 H23 N O4
Calculated formula	C18 H23 N O4
SMILES	O[C@@H]([C@@H]([NH2+]C)C)c1ccccc1.O=C([O-])[C@H](O)c1ccccc1
Title of publication	Salts of aromatic amines: Crystal structures, spectroscopic and non-linear optical properties
Authors of publication	Ivanova, Bojidarka; Spiteller, Michael
Journal of publication	Spectrochimica Acta Part A
Year of publication	2010
Journal volume	77
Pages of publication	849
a	18.1897 ± 0.0017 Å
b	6.5417 ± 0.0008 Å
c	13.9244 ± 0.0017 Å
α	90°
β	92.148 ± 0.004°
γ	90°
Cell volume	1655.7 ± 0.3 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 ± 2 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.1015
Residual factor for significantly intense reflections	0.0868
Weighted residual factors for significantly intense reflections	0.221
Weighted residual factors for all reflections included in the refinement	0.2313
Goodness-of-fit parameter for all reflections included in the refinement	1.142
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1513045.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513045.cif
91877	2013-12-18	cif/1/51/30/ Fixing bibliographies for CIFs 1513042-1513064: moving author contacts from '_chemical_name_systematic' field to appropriate tags. Adding DOIs where missing.	1513045.cif
91373	2013-12-13	cif/ Adding structures of 1513045 via cif-deposit CGI script.	1513045.cif