Information card for entry 2209529

Structure parameters

• Common name: O-Piperonylic acid
• Chemical name: 2,3-Methylenedioxybenzoic acid
• Formula: C8 H6 O4
• Calculated formula: C8 H6 O4
• SMILES: O=C(O)c1cccc2OCOc12
• Title of publication: 2,3-Methylenedioxybenzoic acid
• Authors of publication: Hussain, Mukhtiar; Ali, Saqib; Karmazin Brelot, Lydia; Stoeckli-Evans, Helen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o2657 - o2659
• a: 9.7327 ± 0.0013 Å
• b: 7.26 ± 0.0007 Å
• c: 12.394 ± 0.002 Å
• α: 90°
• β: 129.395 ± 0.011°
• γ: 90°
• Cell volume: 676.77 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• 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: 0.0806
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.1595
• Weighted residual factors for all reflections included in the refinement: 0.176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes