Information card for entry 4116464

Structure parameters

• Common name: meconic acid
• Formula: C7 H10 O10
• Calculated formula: C7 H10 O10
• SMILES: c1(c(c(=O)cc(C(=O)O)o1)O)C(=O)O.O.O.O
• Title of publication: Poppy Acid: Synthesis and Crystal Chemistry
• Authors of publication: Scott Lovell; Paramjeet Subramony; Bart Kahr
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1999
• Journal volume: 121
• Pages of publication: 7020 - 7025
• a: 15.9821 ± 0.0004 Å
• b: 6.3658 ± 0.0001 Å
• c: 19.6955 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2003.8 ± 0.08 ų
• Cell temperature: 161 ± 2 K
• Ambient diffraction temperature: 161 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0578
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1426
• Weighted residual factors for all reflections included in the refinement: 0.1579
• Goodness-of-fit parameter for all reflections included in the refinement: 1.169
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No