Information card for entry 4517047

Structure parameters

• Chemical name: 2-ethoxybenzamide
• Formula: C9 H11 N O2
• Calculated formula: C9 H11 N O2
• SMILES: O(c1c(C(=O)N)cccc1)CC
• Title of publication: Molecular Conformation and Crystallization: The Case of Ethenzamide
• Authors of publication: Back, Kevin R.; Davey, Roger J.; Grecu, Tudor; Hunter, Christopher A.; Taylor, Lynne S.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 12
• Pages of publication: 6110
• a: 5.0339 ± 0.0005 Å
• b: 11.8782 ± 0.0013 Å
• c: 14.1229 ± 0.0015 Å
• α: 90°
• β: 96.59 ± 0.01°
• γ: 90°
• Cell volume: 838.88 ± 0.15 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0981
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.12
• Weighted residual factors for all reflections included in the refinement: 0.1312
• Goodness-of-fit parameter for all reflections included in the refinement: 0.947
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No