Crystallography Open Database

Information card for entry 7158299

Preview

Coordinates	7158299.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(5S,10R)-8-(4-Bromophenyl)-6-imino-4-methyl-1-oxo-10-phenyl-2-oxa-3-azaspiro[4.5]de ca-3,7-diene-7-carbonitrile
Formula	C22 H16 Br N3 O2
Calculated formula	C22 H16 Br N3 O2
Title of publication	A bifunctional squaramide-catalysed enantioselective vinylogous Michael addition/cyclization cascade reaction of 4-unsaturated isoxazol-5-ones and α,α-dicyanoalkenes.
Authors of publication	Wang, Yu; Niu, Cheng; Xie, Dong-Hua; Du, Da-Ming
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	39
Pages of publication	8572 - 8577
a	6.062 ± 0.002 Å
b	12.279 ± 0.005 Å
c	13.666 ± 0.005 Å
α	75.605 ± 0.008°
β	86.331 ± 0.008°
γ	89.054 ± 0.009°
Cell volume	983.3 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.1278
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for significantly intense reflections	0.0777
Weighted residual factors for all reflections included in the refinement	0.0977
Goodness-of-fit parameter for all reflections included in the refinement	0.901
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
270504 (current)	2021-11-06	cif/ Updating files of 7158299 Original log message: Adding full bibliography for 7158299.cif.	7158299.cif
269146	2021-09-15	cif/ Adding structures of 7158299 via cif-deposit CGI script.	7158299.cif