Information card for entry 4515844

Structure parameters

• Formula: C18 H18 N2 O3 S
• Calculated formula: C18 H18 N2 O3 S
• SMILES: n1(c(c(c2ccccc12)C)NS(=O)(=O)c1ccc(cc1)C)C(=O)C
• Title of publication: Delineating Physical Organic Parameters in Site-Selective C-H Functionalization of Indoles.
• Authors of publication: Kim, Youyoung; Park, Yoonsu; Chang, Sukbok
• Journal of publication: ACS central science
• Year of publication: 2018
• Journal volume: 4
• Journal issue: 6
• Pages of publication: 768 - 775
• a: 17.1548 ± 0.0008 Å
• b: 5.2806 ± 0.0002 Å
• c: 18.3203 ± 0.0008 Å
• α: 90°
• β: 97.2991 ± 0.0019°
• γ: 90°
• Cell volume: 1646.14 ± 0.12 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0693
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No