Crystallography Open Database

Information card for entry 7155981

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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)c1ccc(cc1)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	11.6567 ± 0.0005 Å
b	12.4748 ± 0.0005 Å
c	17.6511 ± 0.0006 Å
α	90°
β	98.457 ± 0.004°
γ	90°
Cell volume	2538.83 ± 0.17 Å³
Cell temperature	130 ± 0.1 K
Ambient diffraction temperature	130 ± 0.1 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0707
Residual factor for significantly intense reflections	0.0496
Weighted residual factors for significantly intense reflections	0.1125
Weighted residual factors for all reflections included in the refinement	0.124
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7155981.cif
203212	2017-11-15	cif/ Adding structures of 7155979, 7155980, 7155981, 7155982, 7155983, 7155984, 7155985, 7155986 via cif-deposit CGI script.	7155981.cif