Information card for entry 1553816

Structure parameters

• Formula: C19 H17 N O3 S
• Calculated formula: C19 H17 N O3 S
• SMILES: S(=O)(=O)(n1c2c(c(C3=CCOC3)c1)cccc2)c1ccc(cc1)C
• Title of publication: TBAF catalyzed one-pot synthesis of allenyl-indoles
• Authors of publication: De Nisi, A.; Sierra, S.; Ferrara, M.; Monari, M.; Bandini, M.
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 9
• Pages of publication: 1849
• a: 7.8333 ± 0.0001 Å
• b: 8.7742 ± 0.0002 Å
• c: 23.1441 ± 0.0004 Å
• α: 90°
• β: 95.475 ± 0.001°
• γ: 90°
• Cell volume: 1583.46 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0466
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0849
• Weighted residual factors for all reflections included in the refinement: 0.0909
• Goodness-of-fit parameter for all reflections included in the refinement: 1.235
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No