Information card for entry 8102803

Structure parameters

• Chemical name: N-Formylanonaine
• Formula: C18 H15 N O3
• Calculated formula: C18 H15 N O3
• SMILES: O1c2c(OC1)cc1c3c2c2ccccc2C[C@H]3N(C=O)CC1
• Title of publication: Crystal structure of N-formylanonaine, C18H15NO3, at 103 K
• Authors of publication: Xiao-Ling Wang; Bin-Rui Liu
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2010
• Journal volume: 225
• Journal issue: 3
• Pages of publication: 559
• a: 7.0524 ± 0.0019 Å
• b: 11.472 ± 0.003 Å
• c: 16.774 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1357.1 ± 0.7 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0351
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections included in the refinement: 0.0768
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No