Information card for entry 1550336

Structure parameters

• Formula: C9 H11 N O3
• Calculated formula: C9 H11 N O3
• SMILES: O(C)c1cc(CNC=O)ccc1O
• Title of publication: Polar crystal of vanillylformamide through replacement of the alkene by an isosteric formamide group
• Authors of publication: Baillargeon, Pierre; Rahem, Tarik; Amigo, Carl; Fortin, Daniel; Dory, Yves L.
• Journal of publication: IUCrData
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 12
• Pages of publication: x181630
• a: 4.8011 ± 0.0002 Å
• b: 6.5522 ± 0.0003 Å
• c: 7.5052 ± 0.0003 Å
• α: 93.618 ± 0.002°
• β: 107.044 ± 0.002°
• γ: 95.658 ± 0.002°
• Cell volume: 223.575 ± 0.017 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0548
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1447
• Weighted residual factors for all reflections included in the refinement: 0.154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes