Information card for entry 4025328

Structure parameters

• Formula: C35 H29 Cl N2 O6 S
• Calculated formula: C35 H29 Cl N2 O6 S
• SMILES: S(=O)(=O)(n1nc(cc1C1C(C1)(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)c1ccc(Cl)cc1)c1ccc(cc1)C
• Title of publication: 1,3-Dipolar Cycloaddition Reactions of Vinylidenecyclopropane-Diesters with Aromatic Diazomethanes Generated in Situ
• Authors of publication: Lei Wu; Min Shi
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 2296 - 2301
• a: 14.3283 ± 0.0018 Å
• b: 14.767 ± 0.0019 Å
• c: 16.951 ± 0.002 Å
• α: 83.159 ± 0.003°
• β: 68.258 ± 0.003°
• γ: 74.333 ± 0.003°
• Cell volume: 3206.9 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1893
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.1459
• Weighted residual factors for all reflections included in the refinement: 0.2026
• Goodness-of-fit parameter for all reflections included in the refinement: 0.823
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No