Crystallography Open Database

Information card for entry 7155984

Preview

Coordinates	7155984.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H14 Br N O3
Calculated formula	C13 H14 Br N O3
SMILES	[C@H]12/C(=N/OCc3ccc(cc3)Br)CC[C@@H](CO2)O1
Title of publication	Structure-reactivity correlations of the abnormal Beckmann reaction of dihydrolevoglucosenone oxime
Authors of publication	Alhifthi, Amani; Harris, Benjamin L.; Goerigk, Lars; White, Jonathan; Williams, Spencer J.
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2017
a	19.6367 ± 0.0008 Å
b	6.268 ± 0.0002 Å
c	20.8548 ± 0.0012 Å
α	90°
β	99.68 ± 0.004°
γ	90°
Cell volume	2530.3 ± 0.2 Å³
Cell temperature	130 ± 0.1 K
Ambient diffraction temperature	130 ± 0.1 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0722
Residual factor for significantly intense reflections	0.047
Weighted residual factors for significantly intense reflections	0.1006
Weighted residual factors for all reflections included in the refinement	0.1216
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
203212 (current)	2017-11-15	cif/ Adding structures of 7155979, 7155980, 7155981, 7155982, 7155983, 7155984, 7155985, 7155986 via cif-deposit CGI script.	7155984.cif