Crystallography Open Database

Information card for entry 1556761

Preview

Coordinates	1556761.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H11 N O6
Calculated formula	C11 H11 N O6
SMILES	C(=O)(c1c(cc(cc1)O)O)O.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	6.7358 ± 0.0008 Å
b	6.9119 ± 0.0008 Å
c	12.3937 ± 0.0009 Å
α	74.468 ± 0.009°
β	85.298 ± 0.008°
γ	73.28 ± 0.01°
Cell volume	532.43 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0579
Residual factor for significantly intense reflections	0.0539
Weighted residual factors for significantly intense reflections	0.1454
Weighted residual factors for all reflections included in the refinement	0.1472
Goodness-of-fit parameter for all reflections included in the refinement	1.256
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.	1556761.cif