Crystallography Open Database

Information card for entry 4513563

Preview

Coordinates	4513563.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H18 N2 O5
Calculated formula	C15 H18 N2 O5
SMILES	OCc1c(c(O)c([nH+]c1)C)CO.O=C([O-])c1ccc(N)cc1
Title of publication	Multicomponent Adducts of Pyridoxine: An Evaluation of the Formation of Eutectics and Molecular Salts
Authors of publication	Ganduri, Ramesh; Cherukuvada, Suryanarayan; Guru Row, Tayur N.
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	7
Pages of publication	3474
a	6.993 ± 0.0007 Å
b	12.7693 ± 0.0008 Å
c	15.8817 ± 0.0015 Å
α	89.049 ± 0.006°
β	89.901 ± 0.008°
γ	81.41 ± 0.007°
Cell volume	1402.1 ± 0.2 Å³
Cell temperature	99.99 ± 0.11 K
Ambient diffraction temperature	99.99 ± 0.11 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	0.1383
Residual factor for significantly intense reflections	0.0826
Weighted residual factors for significantly intense reflections	0.155
Weighted residual factors for all reflections included in the refinement	0.1799
Goodness-of-fit parameter for all reflections included in the refinement	1.091
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
153925 (current)	2015-09-04	cif/ Adding structures of 4513563 via cif-deposit CGI script.	4513563.cif