Information card for entry 2208988

Structure parameters

• Formula: C20 H19 N O5
• Calculated formula: C20 H19 N O5
• SMILES: O1c2cc3c(cc2OC1)CCN1C(=O)c2c(OC)c(OC)ccc2C[C@@H]31
• Title of publication: 8-Oxocanadine
• Authors of publication: Xiao-Ling Wang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: o1764 - o1765
• a: 5.132 ± 0.002 Å
• b: 7.203 ± 0.002 Å
• c: 22.767 ± 0.008 Å
• α: 90°
• β: 95.59 ± 0.03°
• γ: 90°
• Cell volume: 837.6 ± 0.5 ų
• Cell temperature: 286 ± 2 K
• Ambient diffraction temperature: 286 ± 2 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: 0.0627
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.0764
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes