Crystallography Open Database

Information card for entry 1519830

1519829 << 1519830 >> 1519831

Preview

Coordinates	1519830.cif
External links	PubChem

Structure parameters

Formula	C27 H29 N O4
Calculated formula	C27 H29 N O4
SMILES	O(C(=O)c1nc(ccc1)C(=O)OCc1c(cc(cc1C)C)C)Cc1c(cc(cc1C)C)C
Title of publication	Bis(2,4,6trimethybenzyl)pyridine-2,6-dicarboxylate
Authors of publication	Cheesewright, J.E.; Grossel, M.G.; Grossel, M.C.; Hursthouse, Michael B.; Coles, Simon J.
Journal of publication	Crystal Structure Report Archive
Year of publication	2007
Pages of publication	313
a	21.5033 ± 0.0015 Å
b	6.2034 ± 0.0004 Å
c	19.1972 ± 0.0013 Å
α	90°
β	114.465 ± 0.007°
γ	90°
Cell volume	2330.9 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.155
Residual factor for significantly intense reflections	0.1161
Weighted residual factors for significantly intense reflections	0.3106
Weighted residual factors for all reflections included in the refinement	0.3358
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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.	1519830.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.	1519830.cif
137132	2015-05-21	cif/ Adding structures of 1519830 via cif-deposit CGI script.	1519830.cif