Information card for entry 2007015

Structure parameters

• Common name: Citraconic acid
• Chemical name: 2-methyl-2-butenedioic acid
• Formula: C5 H6 O4
• Calculated formula: C5 H6 O4
• SMILES: O=C(O)/C=C(\C(=O)O)C
• Title of publication: Citraconic Acid
• Authors of publication: Batchelor, Elaine; Jones, William
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 2
• Pages of publication: 238 - 240
• a: 5.4239 ± 0.0005 Å
• b: 7.1863 ± 0.0009 Å
• c: 8.1732 ± 0.0008 Å
• α: 88.86 ± 0.009°
• β: 71.254 ± 0.008°
• γ: 81.261 ± 0.009°
• Cell volume: 298.03 ± 0.06 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0951
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for all reflections: 0.1574
• Weighted residual factors for significantly intense reflections: 0.1277
• Goodness-of-fit parameter for all reflections: 0.973
• Goodness-of-fit parameter for significantly intense reflections: 1.003
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No