Information card for entry 2212203

Structure parameters

• Chemical name: 2-(1,3-Benzodioxol-5-ylmethyl)acrylic acid
• Formula: C11 H10 O4
• Calculated formula: C11 H10 O4
• SMILES: O=C(O)C(=C)Cc1cc2OCOc2cc1
• Title of publication: 2-(1,3-Benzodioxol-5-ylmethyl)acrylic acid
• Authors of publication: Song-Qing Wang; Xiao-Ci Yang; Xiu-Jie Liu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o831 - o832
• a: 4.9483 ± 0.0008 Å
• b: 9.0841 ± 0.0012 Å
• c: 11.7256 ± 0.0016 Å
• α: 111.881 ± 0.008°
• β: 91.747 ± 0.007°
• γ: 95.604 ± 0.008°
• Cell volume: 485.49 ± 0.12 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0882
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.132
• Weighted residual factors for all reflections included in the refinement: 0.1511
• Goodness-of-fit parameter for all reflections included in the refinement: 0.936
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes