Information card for entry 4116463

Structure parameters

• Formula: C7 H8 O5
• Calculated formula: C7 H8 O5
• SMILES: c1(c(c(=O)cc(CO)o1)O)CO
• 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: 3.9424 ± 0.0002 Å
• b: 7.2936 ± 0.0004 Å
• c: 24.6902 ± 0.0011 Å
• α: 90°
• β: 94.038 ± 0.003°
• γ: 90°
• Cell volume: 708.19 ± 0.06 ų
• Cell temperature: 161 ± 2 K
• Ambient diffraction temperature: 161 ± 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: 0.0693
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1542
• Weighted residual factors for all reflections included in the refinement: 0.1688
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No