Crystallography Open Database

Information card for entry 1548645

Preview

Coordinates	1548645.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H9 Cl N4 O
Calculated formula	C15 H9 Cl N4 O
SMILES	o1c2c(nc1C(=N\Nc1ccc(Cl)cc1)/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	7.505 ± 0.0007 Å
b	7.4836 ± 0.001 Å
c	13.4301 ± 0.0017 Å
α	106.488 ± 0.006°
β	90.485 ± 0.007°
γ	102.759 ± 0.008°
Cell volume	703.37 ± 0.15 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 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	0.1498
Residual factor for significantly intense reflections	0.0712
Weighted residual factors for all reflections	0.1238
Weighted residual factors for significantly intense reflections	0.0957
Weighted residual factors for all reflections included in the refinement	0.0696
Goodness-of-fit parameter for all reflections included in the refinement	1.1267
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.	1548645.cif
209529	2018-08-10	cif/1/ Removing duplicate rows from the ATOM_TYPE loop in entries 1506319, 1516324, 1518249, 1518250, 1518251, 1518795, 1542433, 1548645.	1548645.cif
205025	2018-01-10	cif/ Adding structures of 1548645 via cif-deposit CGI script.	1548645.cif