Information card for entry 2105568

Structure parameters

• Common name: mucochloric acid
• Chemical name: 3,4-dichloro-5-hydroxy-2,5-dihydrofuran-2-one
• Formula: C4 H2 Cl2 O3
• Calculated formula: C4 H2 Cl2 O3
• SMILES: OC1OC(=O)C(=C1Cl)Cl
• Title of publication: Pseudoacids. I. 4- and 5-Oxoacids
• Authors of publication: Valente, E. J.; Fuller, J. F.; Ball, J. D.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 2
• Pages of publication: 162 - 173
• a: 6.277 ± 0.005 Å
• b: 8.085 ± 0.005 Å
• c: 12.369 ± 0.009 Å
• α: 99.5 ± 0.05°
• β: 102.38 ± 0.06°
• γ: 90.29 ± 0.06°
• Cell volume: 604.2 ± 0.8 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1515
• Residual factor for significantly intense reflections: 0.1174
• Weighted residual factors for all reflections: 0.3437
• Weighted residual factors for significantly intense reflections: 0.3132
• Goodness-of-fit parameter for all reflections: 0.998
• Goodness-of-fit parameter for significantly intense reflections: 1.225
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No