Crystallography Open Database

Information card for entry 4508665

Preview

Coordinates	4508665.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Compound_12
Formula	C20 H19 N3 O3
Calculated formula	C20 H19 N3 O3
SMILES	c1ccccc1COC(=O)c1c(C(=O)N[C@H](C)c2ccccc2)[nH]cn1
Title of publication	The Influence by Substituents on the Intermolecular Hydrogen-Bonding Interactions in Imidazole-4,5-dicarboxylic Acid Derivatives
Authors of publication	Baures, Paul W.; Caldwell, Adam W.; Cashman, Chris R.; Masse, Marie T.; Van Arnam, Ethan B.; Conry, Rebecca R.
Journal of publication	Crystal Growth & Design
Year of publication	2006
Journal volume	6
Journal issue	9
Pages of publication	2047
a	9.8752 ± 0.0011 Å
b	11.6167 ± 0.0012 Å
c	16.2401 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	1863 ± 0.3 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0534
Residual factor for significantly intense reflections	0.0425
Weighted residual factors for significantly intense reflections	0.1025
Weighted residual factors for all reflections included in the refinement	0.1062
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
179622 (current)	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 4/50/86.	4508665.cif
96839	2014-01-29	cif/ Adding structures of 4508665 via cif-deposit CGI script.	4508665.cif