Crystallography Open Database

Information card for entry 1520341

1520340 << 1520341 >> 1520342

Preview

Coordinates	1520341.cif
External links	PubChem

Structure parameters

Formula	C18 H19 N O3
Calculated formula	C18 H19 N O3
SMILES	C1(=O)C(=O)C(=C1/C=C/1C(c2c(cccc2)N1C)(C)C)OCC
Title of publication	C18H19NO3
Authors of publication	Holliman, Peter J.; Horton, Peter N.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2009
Pages of publication	1247
a	7.2314 ± 0.0002 Å
b	9.476 ± 0.0003 Å
c	11.6165 ± 0.0004 Å
α	82.094 ± 0.002°
β	82.082 ± 0.002°
γ	78.631 ± 0.002°
Cell volume	767.95 ± 0.04 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0673
Residual factor for significantly intense reflections	0.0541
Weighted residual factors for significantly intense reflections	0.1107
Weighted residual factors for all reflections included in the refinement	0.1189
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
301777 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure.	1520341.cif
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1520341.cif
138343	2015-06-05	cif/ Adding structures of 1520341 via cif-deposit CGI script.	1520341.cif