Crystallography Open Database

Information card for entry 7159747

Preview

Coordinates	7159747.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H21 Br2 N O2 S
Calculated formula	C20 H21 Br2 N O2 S
SMILES	Br/C(=C\1C(CN(S(=O)(=O)c2ccc(cc2)C)C1)(C)C)c1ccc(Br)cc1
Title of publication	Highly effective and selective FeBr<sub>3</sub>-promoted deuterium bromination/cyclization of 1,<i>n</i>-enynes.
Authors of publication	Li, Ping; Du, Zhongjian; Wu, Baofeng; Zhao, Xin; You, Yang'en
Journal of publication	Organic & biomolecular chemistry
Year of publication	2024
Journal volume	22
Journal issue	5
Pages of publication	959 - 964
a	24.3597 ± 0.0008 Å
b	6.0092 ± 0.0002 Å
c	13.7493 ± 0.0005 Å
α	90°
β	97.85 ± 0.002°
γ	90°
Cell volume	1993.79 ± 0.12 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0294
Residual factor for significantly intense reflections	0.0293
Weighted residual factors for significantly intense reflections	0.0734
Weighted residual factors for all reflections included in the refinement	0.0734
Goodness-of-fit parameter for all reflections included in the refinement	1.221
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
289617 (current)	2024-02-04	cif/ Updating files of 7159746, 7159747 Original log message: Adding full bibliography for 7159746--7159747.cif.	7159747.cif
288670	2024-01-04	cif/ Adding structures of 7159746, 7159747 via cif-deposit CGI script.	7159747.cif