Information card for entry 7118973

Structure parameters

• Formula: C26 H28 N2 O6 S
• Calculated formula: C26 H28 N2 O6 S
• SMILES: S(=O)(=O)(N1CC(=Cc2[nH]c3c(cc(cc3)C)c2CC1)C(C(=O)OC)C(=O)OC)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: 19.8378 ± 0.0016 Å
• b: 9.3737 ± 0.0008 Å
• c: 13.4463 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2500.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0542
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No