Information card for entry 2108465

Structure parameters

• Formula: C8 H9 N O3
• Calculated formula: C8 H9 N O3
• SMILES: O/N=C/c1cc(OC)c(O)cc1
• 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: 7.3634 ± 0.0008 Å
• b: 17.5614 ± 0.0018 Å
• c: 19.3782 ± 0.0019 Å
• α: 68.688 ± 0.003°
• β: 83.981 ± 0.003°
• γ: 87.9 ± 0.003°
• Cell volume: 2321.6 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0555
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1145
• Weighted residual factors for all reflections included in the refinement: 0.1247
• Goodness-of-fit parameter for significantly intense reflections: 1.45
• Goodness-of-fit parameter for all reflections included in the refinement: 1.42
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes