Information card for entry 7118977

Structure parameters

• Formula: C26 H25 N3 O5 S
• Calculated formula: C26 H25 N3 O5 S
• SMILES: S(=O)(=O)(NCC[C@]12c3c(N[C@](C1)([C@H](C2=O)c1ccccc1)C)cccc3)c1ccc(N(=O)=O)cc1.S(=O)(=O)(NCC[C@@]12c3c(N[C@@](C1)([C@@H](C2=O)c1ccccc1)C)cccc3)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: 9.3636 ± 0.0017 Å
• b: 10.8898 ± 0.0019 Å
• c: 12.521 ± 0.002 Å
• α: 99.75 ± 0.004°
• β: 95.533 ± 0.004°
• γ: 107.818 ± 0.004°
• Cell volume: 1182.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0673
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1292
• Weighted residual factors for all reflections included in the refinement: 0.1405
• 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