Information card for entry 2108469

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: 42.55 ± 0.004 Å
• b: 21.687 ± 0.002 Å
• c: 19.9952 ± 0.0019 Å
• α: 130.368 ± 0.012°
• β: 170.4 ± 0.04°
• γ: 48.973 ± 0.011°
• Cell volume: 2321 ± 10 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
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No