Information card for entry 8103151

Structure parameters

• Formula: C11 H13 N O
• Calculated formula: C11 H13 N O
• SMILES: O=C(C)/C=C(Nc1ccccc1)/C
• Title of publication: Crystal structure of (Z)-4-(phenylamino)pent-3-en-2-one, C11H13NO, at 200 K
• Authors of publication: Richard Betz; Thomas Gerber
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2011
• Journal volume: 226
• Journal issue: 3
• Pages of publication: 373
• a: 9.0532 ± 0.0003 Å
• b: 10.9311 ± 0.0003 Å
• c: 10.1107 ± 0.0003 Å
• α: 90°
• β: 107.171 ± 0.001°
• γ: 90°
• Cell volume: 955.97 ± 0.05 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0476
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1173
• Weighted residual factors for all reflections included in the refinement: 0.1236
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No