Crystallography Open Database

Information card for entry 1548646

Preview

Coordinates	1548646.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H10 N2 O3
Calculated formula	C17 H10 N2 O3
SMILES	n1c2c(oc1/C(=C/c1ccc3OCOc3c1)C#N)cccc2
Title of publication	Crystal Structure and Stereochemistry Study of 2-Substituted Benzoxazole Derivatives
Authors of publication	Mabied, Ahmed F.; Shalaby, Elsayed M.; Zayed, Hamdia A.; El-Kholy, Esmat; Farag, Ibrahim S. A.; Ahmed, Naima A.
Journal of publication	ISRN Organic Chemistry
Year of publication	2014
Journal volume	2014
Pages of publication	1 - 7
a	7.4919 ± 0.0005 Å
b	13.0828 ± 0.0009 Å
c	14.1914 ± 0.0014 Å
α	94.355 ± 0.003°
β	101.18 ± 0.003°
γ	102.504 ± 0.006°
Cell volume	1322.07 ± 0.19 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 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	0.2095
Residual factor for significantly intense reflections	0.0886
Weighted residual factors for all reflections	0.2491
Weighted residual factors for significantly intense reflections	0.1817
Weighted residual factors for all reflections included in the refinement	0.1547
Goodness-of-fit parameter for all reflections included in the refinement	0.9715
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
210523 (current)	2018-09-07	cif/1/54/86/ Updating bibliography in entries 1548645-1548646.	1548646.cif
205026	2018-01-10	cif/ Adding structures of 1548646 via cif-deposit CGI script.	1548646.cif