Crystallography Open Database

Information card for entry 4032274

Preview

Coordinates	4032274.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H16 Br N O3
Calculated formula	C6 H16 Br N O3
SMILES	C(CO)[NH+](CCO)CCO.[Br-]
Title of publication	Photoredox-Assisted Reductive Cross-Coupling: Mechanistic Insight into Catalytic Aryl-Alkyl Cross-Couplings.
Authors of publication	Paul, Avishek; Smith, Mark D.; Vannucci, Aaron K.
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	4
Pages of publication	1996 - 2003
a	8.3516 ± 0.0003 Å
b	8.3516 ± 0.0003 Å
c	23.0965 ± 0.001 Å
α	90°
β	90°
γ	120°
Cell volume	1395.13 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	161
Hermann-Mauguin space group symbol	R 3 c :H
Hall space group symbol	R 3 -2"c
Residual factor for all reflections	0.0302
Residual factor for significantly intense reflections	0.0256
Weighted residual factors for significantly intense reflections	0.0579
Weighted residual factors for all reflections included in the refinement	0.0599
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
203907 (current)	2017-12-03	cif/ Updating space group information in entries 1544665, 1544717, 2001370, 2240504, 4032274, 4085252, 4085253, 4085517, 5900015, 7041312, 7042093, 7042096, 7044002, 7054849, 7112975.	4032274.cif
193260	2017-03-04	cif/ Adding structures of 4032272, 4032273, 4032274 via cif-deposit CGI script.	4032274.cif