Crystallography Open Database

Information card for entry 7155979

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Structure parameters

Formula	C6 H9 N O3
Calculated formula	C6 H9 N O3
SMILES	[C@H]12/C(=N/O)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	8.5061 ± 0.0002 Å
b	15.9215 ± 0.0004 Å
c	9.6417 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1305.77 ± 0.05 Å³
Cell temperature	130 ± 0.1 K
Ambient diffraction temperature	130 ± 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	0.0404
Residual factor for significantly intense reflections	0.036
Weighted residual factors for significantly intense reflections	0.0952
Weighted residual factors for all reflections included in the refinement	0.0977
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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.	7155979.cif
203212	2017-11-15	cif/ Adding structures of 7155979, 7155980, 7155981, 7155982, 7155983, 7155984, 7155985, 7155986 via cif-deposit CGI script.	7155979.cif