Information card for entry 2014535

Structure parameters

• Chemical name: 1-(6-Amino-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)prop-2-en-1-one, monoclinic polymorph
• Formula: C17 H15 N O4
• Calculated formula: C17 H15 N O4
• SMILES: O1COc2cc(N)c(cc12)C(=O)/C=C/c1ccc(OC)cc1
• Title of publication: Polarized molecular–electronic structures and supramolecular aggregation in 1-(6-amino-1,3-benzodioxol-5-yl)-3-arylprop-2-en-1-ones
• Authors of publication: Low, John N.; Cobo, Justo; Nogueras, Manuel; Cuervo, Paola; Abonia, Rodrigo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 10
• Pages of publication: o744 - o750
• a: 17.556 ± 0.0004 Å
• b: 5.0914 ± 0.0002 Å
• c: 15.4869 ± 0.0004 Å
• α: 90°
• β: 91.924 ± 0.0016°
• γ: 90°
• Cell volume: 1383.51 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0703
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1142
• Weighted residual factors for all reflections included in the refinement: 0.1284
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes