Information card for entry 8106900

Structure parameters

• Formula: C13 H17 N O3
• Calculated formula: C13 H17 N O3
• SMILES: O(c1ccc(cc1OC)C(=O)/C=C/N(C)C)C
• Title of publication: Crystal structure of (E)-1-(3,4-dimethoxyphenyl)-3-(dimethylamino)prop-2-en-1-one, C13H17NO3
• Authors of publication: Ghorab, Mostafa M.; Alsaid, Mansour S.; Ghabbour, Hazem A.; Fun, Hoong-Kun
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2016
• Journal volume: 231
• Journal issue: 2
• Pages of publication: 437 - 438
• a: 7.7486 ± 0.0004 Å
• b: 8.5148 ± 0.0003 Å
• c: 19.9822 ± 0.0009 Å
• α: 90°
• β: 100.341 ± 0.002°
• γ: 90°
• Cell volume: 1296.97 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0936
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.1574
• Weighted residual factors for all reflections included in the refinement: 0.1814
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No