Information card for entry 2108463

Structure parameters

• Formula: C8 H9 N O3
• Calculated formula: C8 H9 N O3
• SMILES: c1(cc(c(cc1)O)OC)/C=N/O
• Title of publication: From space group to space groupoid: the partial symmetry of low-temperature <i>E</i>-vanillyl oxime
• Authors of publication: Ehrmann, Katharina; Baudis, Stefan; Stöger, Berthold
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 4
• a: 6.3704 ± 0.0003 Å
• b: 16.6534 ± 0.0009 Å
• c: 7.5759 ± 0.0004 Å
• α: 90°
• β: 93.9516 ± 0.0016°
• γ: 90°
• Cell volume: 801.81 ± 0.07 ų
• Cell temperature: 300 K
• Ambient diffraction temperature: 300 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: 0.0641
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.1031
• Weighted residual factors for all reflections included in the refinement: 0.1167
• Goodness-of-fit parameter for significantly intense reflections: 1.84
• Goodness-of-fit parameter for all reflections included in the refinement: 1.63
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes