Information card for entry 2012434

Structure parameters

• Chemical name: 1-(6-amino-1,3-benzodioxol-5-yl)-3-[4-(N,N-dimethylamino)phenyl]prop-2-en-1-one
• Formula: C18 H18 N2 O3
• Calculated formula: C18 H18 N2 O3
• SMILES: O1COc2cc(N)c(cc12)C(=O)/C=C/c1ccc(N(C)C)cc1
• Title of publication: A comparison of the supramolecular structures of 1-(6-amino-1,3-benzodioxol-5-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one and 1-(6-amino-1,3-benzodioxol-5-yl)-3-[4-(<i>N</i>,<i>N</i>-dimethylamino)phenyl]prop-2-en-1-one
• Authors of publication: Low, John N.; Cobo, Justo; Nogueras, Manuel; Sánchez, Adolfo; Albornoz, Andrea; Abonia, Rodrigo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 1
• Pages of publication: o42 - o45
• a: 9.5849 ± 0.0002 Å
• b: 12.3218 ± 0.0004 Å
• c: 13.3304 ± 0.0004 Å
• α: 83.4617 ± 0.0014°
• β: 80.2411 ± 0.0017°
• γ: 85.7271 ± 0.0016°
• Cell volume: 1539.04 ± 0.08 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.081
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.138
• Weighted residual factors for all reflections included in the refinement: 0.154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes