Crystallography Open Database

Information card for entry 7158360

Preview

Coordinates	7158360.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H23 Br N2 O5 S
Calculated formula	C31 H23 Br N2 O5 S
SMILES	Brc1ccc(C(=O)Nc2c(C(=O)C3=C(C(=O)N(C3)S(=O)(=O)c3ccc(cc3)C)c3ccccc3)cccc2)cc1
Title of publication	Gold-catalyzed oxidative cyclization of amide-alkynes: access to functionalized γ-lactams.
Authors of publication	Zheng, Yi; Zhang, Ting-Ting; Shen, Wen-Bo
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	44
Pages of publication	9688 - 9691
a	10.957 ± 0.0004 Å
b	29.1941 ± 0.001 Å
c	8.9667 ± 0.0003 Å
α	90°
β	101.076 ± 0.003°
γ	90°
Cell volume	2814.84 ± 0.17 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.0727
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.1186
Weighted residual factors for all reflections included in the refinement	0.1328
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
271209 (current)	2021-12-07	cif/ Updating files of 7158360 Original log message: Adding full bibliography for 7158360.cif.	7158360.cif
270145	2021-10-29	cif/ Adding structures of 7158360 via cif-deposit CGI script.	7158360.cif