Crystallography Open Database

Information card for entry 7159888

Preview

Coordinates	7159888.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H10 Cl N O
Calculated formula	C15 H10 Cl N O
SMILES	Clc1ccc(C(=C)c2noc3c2cccc3)cc1
Title of publication	3-Halo-5,6-dihydro-4<i>H</i>-1,2-oxazine <i>N</i>-oxides as synthetic equivalents of unsaturated nitrile oxides in the [3 + 2]-cycloaddition with arynes: synthesis of substituted 3-vinyl-1,2-benzisoxazoles.
Authors of publication	Lukoyanov, Alexander A.; Aksenova, Svetlana A.; Tabolin, Andrey A.; Sukhorukov, Alexey Yu
Journal of publication	Organic & biomolecular chemistry
Year of publication	2024
Journal volume	22
Journal issue	18
Pages of publication	3615 - 3621
a	7.3799 ± 0.0001 Å
b	13.7636 ± 0.0003 Å
c	11.7474 ± 0.0002 Å
α	90°
β	91.648 ± 0.001°
γ	90°
Cell volume	1192.74 ± 0.04 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
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	0.0334
Residual factor for significantly intense reflections	0.0314
Weighted residual factors for significantly intense reflections	0.0796
Weighted residual factors for all reflections included in the refinement	0.0815
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
293268 (current)	2024-07-05	cif/ Updating files of 7159888, 7159889 Original log message: Adding full bibliography for 7159888--7159889.cif.	7159888.cif
291170	2024-04-11	cif/ Adding structures of 7159888, 7159889 via cif-deposit CGI script.	7159888.cif