Crystallography Open Database

Information card for entry 1519539

1519538 << 1519539 >> 1519540

Preview

Coordinates	1519539.cif
External links	PubChem

Structure parameters

Formula	C21 H21 N O2
Calculated formula	C21 H21 N O2
SMILES	C=C(C)C(=O)N(C(=O)c1ccccc1)c1cccc2c1CCCC2
Title of publication	N-methacryloyl-N-5,6,7,8-tetrahydronaphthalen-1-ylbenzamide
Authors of publication	Cunnigham, Ian; Horton, Peter N.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2003
Pages of publication	886
a	14.0392 ± 0.0003 Å
b	13.8109 ± 0.0003 Å
c	16.9908 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	3294.41 ± 0.13 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.07
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for significantly intense reflections	0.1025
Weighted residual factors for all reflections included in the refinement	0.1136
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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.	1519539.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.	1519539.cif
136137	2015-05-13	cif/ Adding structures of 1519539 via cif-deposit CGI script.	1519539.cif