Information card for entry 8102261

Structure parameters

• Chemical name: methyl 2-(1-acetamido-4-oxocyclohexa-2,5-dienyl)acetate
• Formula: C11 H13 N O4
• Calculated formula: C11 H13 N O4
• SMILES: C1=CC(=O)C=CC1(CC(=O)OC)NC(=O)C
• Title of publication: Crystal structure of methyl 2-(1-acetamido-4-oxocyclohexa-2,5-dienyl)-acetate, C11H13NO4
• Authors of publication: Brian O. Patrick; Brian A. Mendelsohn; Marco A. Ciufolini
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2008
• Journal volume: 223
• Journal issue: 3
• Pages of publication: 205
• a: 9.1171 ± 0.0015 Å
• b: 14.639 ± 0.002 Å
• c: 16.626 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2219 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0593
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.1235
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No