Information card for entry 7106087

Structure parameters

• Formula: C25 H22 N2 O3 S
• Calculated formula: C25 H22 N2 O3 S
• SMILES: S(=O)(=O)(/N=C/1c2c3ccccc3n(c2CC1(O)c1ccccc1)C)c1ccc(cc1)C
• Title of publication: Copper-cascade catalysis: synthesis of 3-functionalized indoles
• Authors of publication: Jing Wang; Jinjin Wang; Yuanxun Zhu; Ping Lu; Yan-Guang Wang
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 3275
• a: 12.0185 ± 0.0004 Å
• b: 12.579 ± 0.0005 Å
• c: 14.3185 ± 0.0005 Å
• α: 90°
• β: 98.13 ± 0.003°
• γ: 90°
• Cell volume: 2142.93 ± 0.13 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: 0.0649
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.1093
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No