Crystallography Open Database

Information card for entry 8106617

Preview

Coordinates	8106617.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H15 N3 O3 Se
Calculated formula	C15 H15 N3 O3 Se
SMILES	[se]1c(nc(c2cc3c(oc2=O)cccc3)c1)N.O=CN(C)C
Title of publication	Crystal structure of 3-(2-amino-1,3-selenazol-4-yl)-2H-chromen-2-one – dimethylformamide (1/1), C15H15N3O3Se
Authors of publication	Alias, Nurul Zawani; Ahmad, Wan Yaacob Wan; Hassan, Nurul Izzaty; Yamin, Bohari M.; Ngatiman, Mohammad Fadzlee
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2017
Journal volume	232
Journal issue	4
Pages of publication	607 - 609
a	9.5686 ± 0.0007 Å
b	12.3795 ± 0.0009 Å
c	14.7854 ± 0.0011 Å
α	93.844 ± 0.002°
β	106.344 ± 0.002°
γ	110.816 ± 0.002°
Cell volume	1543.4 ± 0.2 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1091
Residual factor for significantly intense reflections	0.0489
Weighted residual factors for significantly intense reflections	0.0877
Weighted residual factors for all reflections included in the refinement	0.1066
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
280661 (current)	2023-01-30	cif/ Adding structures of 8106617 via cif-deposit CGI script.	8106617.cif