Crystallography Open Database

Information card for entry 1546307

Preview

Coordinates	1546307.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H13 N3 O
Calculated formula	C18 H13 N3 O
SMILES	o1c(nc(n2nccc2)c1c1ccccc1)c1ccccc1
Title of publication	Base-Mediated Cascade Substitution-Cyclization of 2H-Azirines: Access to Highly Substituted Oxazoles.
Authors of publication	Duan, Xiyan; Yang, Kun; Lu, Jun; Kong, Xianglei; Liu, Ning; Ma, Junying
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	13
Pages of publication	3370 - 3373
a	5.332 ± 0.003 Å
b	19.341 ± 0.009 Å
c	14.278 ± 0.007 Å
α	90°
β	93.816 ± 0.009°
γ	90°
Cell volume	1469.2 ± 1.3 Å³
Cell temperature	296.15 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0691
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.0986
Weighted residual factors for all reflections included in the refinement	0.1128
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
200753 (current)	2017-09-12	cif/ Updating files of 1546307 Original log message: Adding full bibliography for 1546307.cif.	1546307.cif
197782	2017-06-14	cif/ Adding structures of 1546307 via cif-deposit CGI script.	1546307.cif