Information card for entry 7118976

Structure parameters

• Formula: C30 H27 N3 O8 S
• Calculated formula: C30 H27 N3 O8 S
• SMILES: S(=O)(=O)(N1CC[C@@]23c4c(N[C@@]12C(=C(C3)C(C(=O)OC)C(=O)OC)c1ccccc1)cccc4)c1ccc(N(=O)=O)cc1.S(=O)(=O)(N1CC[C@]23c4c(N[C@]12C(=C(C3)C(C(=O)OC)C(=O)OC)c1ccccc1)cccc4)c1ccc(N(=O)=O)cc1
• Title of publication: Intramolecular cyclizations of cyclopropenes with indole
• Authors of publication: Peng-Long Zhu; Xiang-Ying Tang; Min Shi
• Journal of publication: Chem.Commun.
• Year of publication: 2016
• Journal volume: 52
• Pages of publication: 7245
• a: 14.3817 ± 0.0015 Å
• b: 10.8082 ± 0.0011 Å
• c: 19.0025 ± 0.0018 Å
• α: 90°
• β: 109.283 ± 0.002°
• γ: 90°
• Cell volume: 2788 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0682
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1209
• Weighted residual factors for all reflections included in the refinement: 0.1326
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No