Information card for entry 4026607

Structure parameters

• Formula: C8 H10 Cl N O3
• Calculated formula: C8 H10 Cl N O3
• SMILES: [nH+]1ccc(cc1)/C=C/C(=O)O.O.[Cl-]
• 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: 6.8763 ± 0.0004 Å
• b: 8.0599 ± 0.0005 Å
• c: 9.6919 ± 0.0005 Å
• α: 69.981 ± 0.001°
• β: 73.382 ± 0.001°
• γ: 68.996 ± 0.001°
• Cell volume: 462.92 ± 0.05 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: 0.0336
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.0939
• Goodness-of-fit parameter for all reflections included in the refinement: 1.145
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No