Information card for entry 7118975

Structure parameters

• Formula: C28 H26 N2 O4 S
• Calculated formula: C28 H26 N2 O4 S
• SMILES: S(=O)(=O)(N(CCc1c2c([nH]c1)cccc2)CC1=C(C(=O)OC1)c1ccccc1)c1ccc(cc1)C
• 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: 12.3454 ± 0.0009 Å
• b: 8.661 ± 0.0006 Å
• c: 22.8626 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2444.5 ± 0.3 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0522
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0916
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No