Information card for entry 4024551

Structure parameters

• Formula: C9 H14 N2 O2
• Calculated formula: C9 H14 N2 O2
• SMILES: C\1(=N\O)CC2CC(=N\O)\CC(C1)C2
• Title of publication: H-Bond-Driven Supramolecular Architectures of the Syn and Anti Isomers of the Dioxime of Bicyclo[3.3.1]nonane-3,7-dione
• Authors of publication: Nicoleta Toşa; Attila Bende; Richard Attila Varga; Anamaria Terec; Ioan Bratu; Ion Grosu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 3944 - 3947
• a: 12.7815 ± 0.0015 Å
• b: 11.2772 ± 0.0013 Å
• c: 20.068 ± 0.002 Å
• α: 90°
• β: 107.626 ± 0.002°
• γ: 90°
• Cell volume: 2756.8 ± 0.6 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1558
• Residual factor for significantly intense reflections: 0.1394
• Weighted residual factors for significantly intense reflections: 0.3519
• Weighted residual factors for all reflections included in the refinement: 0.3651
• Goodness-of-fit parameter for all reflections included in the refinement: 1.172
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No