Crystallography Open Database

Information card for entry 7158215

Preview

Coordinates	7158215.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H16 Br N O2
Calculated formula	C22 H16 Br N O2
SMILES	Brc1c(OC)ccc(C(=O)c2n3c(cc2c2ccccc2)cccc3)c1
Title of publication	[3 + 2]-Annulation of pyridinium ylides with 1-chloro-2-nitrostyrenes unveils a tubulin polymerization inhibitor.
Authors of publication	Aksenov, Alexander V.; Arutiunov, Nikolai A.; Kirilov, Nikita K.; Aksenov, Dmitrii A.; Grishin, Igor Yu; Aksenov, Nicolai A.; Wang, Huifen; Du, Liqin; Betancourt, Tania; Pelly, Stephen C.; Kornienko, Alexander; Rubin, Michael
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	33
Pages of publication	7234 - 7245
a	8.7634 ± 0.0002 Å
b	10.22041 ± 0.00019 Å
c	10.3147 ± 0.0002 Å
α	83.8073 ± 0.0016°
β	70.137 ± 0.002°
γ	83.8485 ± 0.0017°
Cell volume	861.35 ± 0.03 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 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	0.036
Residual factor for significantly intense reflections	0.0345
Weighted residual factors for significantly intense reflections	0.0834
Weighted residual factors for all reflections included in the refinement	0.0845
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
268931 (current)	2021-09-06	cif/ Updating files of 7158215 Original log message: Adding full bibliography for 7158215.cif.	7158215.cif
267970	2021-08-06	cif/ Adding structures of 7158215 via cif-deposit CGI script.	7158215.cif