Crystallography Open Database

Information card for entry 1556764

Preview

Coordinates	1556764.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H16 N2 O9
Calculated formula	C15 H16 N2 O9
SMILES	C(=O)(c1cc(c(c(c1)O)O)O)O.C1(=O)CCC(=O)N1.C1(=O)CCC(=O)N1
Title of publication	Do carboximide-carboxylic acid combinations form co-crystals? The role of hydroxyl substitution on the formation of co-crystals and eutectics.
Authors of publication	Kaur, Ramanpreet; Gautam, Raj; Cherukuvada, Suryanarayan; Guru Row, Tayur N.
Journal of publication	IUCrJ
Year of publication	2015
Journal volume	2
Journal issue	Pt 3
Pages of publication	341 - 351
a	4.9225 ± 0.0004 Å
b	11.7839 ± 0.001 Å
c	13.854 ± 0.0016 Å
α	97.248 ± 0.008°
β	96.773 ± 0.008°
γ	90.663 ± 0.006°
Cell volume	791.35 ± 0.13 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 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	0.1174
Residual factor for significantly intense reflections	0.1002
Weighted residual factors for significantly intense reflections	0.2315
Weighted residual factors for all reflections included in the refinement	0.2373
Goodness-of-fit parameter for all reflections included in the refinement	1.103
Diffraction radiation probe	x-ray
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
246055 (current)	2019-12-26	cif/ Adding structures of 1556760, 1556761, 1556762, 1556763, 1556764, 1556765, 1556766, 1556767, 1556768, 1556769, 1556770 via cif-deposit CGI script.	1556764.cif