Crystallography Open Database

Information card for entry 7155980

Preview

Coordinates	7155980.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H12 N2 O6
Calculated formula	C13 H12 N2 O6
SMILES	[C@H]12/C(CC[C@@H](CO2)O1)=N/OC(=O)c1cc(ccc1)N(=O)=O
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	7.3112 ± 0.0002 Å
b	12.3133 ± 0.0003 Å
c	13.9596 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1256.71 ± 0.05 Å³
Cell temperature	130.01 ± 0.1 K
Ambient diffraction temperature	130.01 ± 0.1 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0467
Residual factor for significantly intense reflections	0.0379
Weighted residual factors for significantly intense reflections	0.1008
Weighted residual factors for all reflections included in the refinement	0.1077
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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.	7155980.cif