Information card for entry 4026608

Structure parameters

• Formula: C8 H8 Cl N O6
• Calculated formula: C8 H8 Cl N O6
• SMILES: OC(=O)/C=C/c1cc[nH+]cc1.Cl(=O)(=O)(=O)[O-]
• Title of publication: Role of Anions in the Synthesis of Cyclobutane Derivatives via [2 + 2] Cycloaddition Reaction in the Solid State and Their Isomerization in Solution
• Authors of publication: Goutam Kumar Kole; Geok Kheng Tan; Jagadese J. Vittal
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 7860 - 7865
• a: 5.043 ± 0.0003 Å
• b: 8.4238 ± 0.0006 Å
• c: 12.5243 ± 0.0009 Å
• α: 105.625 ± 0.001°
• β: 100.485 ± 0.001°
• γ: 95.56 ± 0.001°
• Cell volume: 497.81 ± 0.06 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0351
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.0952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No