Crystallography Open Database

Information card for entry 4135385

Preview

Coordinates	4135385.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H16 Br N O2
Calculated formula	C16 H16 Br N O2
Title of publication	Discovery of Oxygen α-Nucleophilic Addition to α,β-Unsaturated Amides Catalyzed by Redox-Neutral Organic Photoreductant.
Authors of publication	Luan, Zi-Hong; Qu, Jian-Ping; Kang, Yan-Biao
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
Journal volume	142
Journal issue	50
Pages of publication	20942 - 20947
a	9.22979 ± 0.00012 Å
b	12.58246 ± 0.00017 Å
c	12.86856 ± 0.00016 Å
α	90°
β	91.0663 ± 0.0011°
γ	90°
Cell volume	1494.21 ± 0.03 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 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	0.0432
Residual factor for significantly intense reflections	0.0415
Weighted residual factors for significantly intense reflections	0.1115
Weighted residual factors for all reflections included in the refinement	0.1139
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
260430 (current)	2021-01-04	cif/ Updating files of 4135385, 4135386, 4135387, 4135388 Original log message: Adding full bibliography for 4135385--4135388.cif.	4135385.cif
259472	2020-12-03	cif/ Adding structures of 4135385 via cif-deposit CGI script.	4135385.cif