Crystallography Open Database

Information card for entry 7158038

Preview

Coordinates	7158038.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H11 Br N2 O
Calculated formula	C18 H11 Br N2 O
SMILES	Brc1nc2c3n(cccc3)c(c2cc1)C(=O)c1ccccc1
Title of publication	Rhodium(iii)-catalyzed switchable C-H acylmethylation and annulation of 2,2'-bipyridine derivatives with sulfoxonium ylides.
Authors of publication	Chen, Mengjia; Meng, Haifang; Yang, Fang; Wang, Yani; Chen, Chen; Zhu, Bolin
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	19
Pages of publication	4268 - 4271
a	11.7732 ± 0.0005 Å
b	7.7539 ± 0.0003 Å
c	15.9751 ± 0.0007 Å
α	90°
β	104.728 ± 0.004°
γ	90°
Cell volume	1410.42 ± 0.11 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0943
Residual factor for significantly intense reflections	0.0845
Weighted residual factors for significantly intense reflections	0.2077
Weighted residual factors for all reflections included in the refinement	0.2305
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
266162 (current)	2021-06-05	cif/ Updating files of 7158037, 7158038, 7158039 Original log message: Adding full bibliography for 7158037--7158039.cif.	7158038.cif
264388	2021-04-22	cif/ Adding structures of 7158037, 7158038, 7158039 via cif-deposit CGI script.	7158038.cif