Information card for entry 4022749

Structure parameters

• Chemical name: 5-Methyl-6,11-bis(methylthio)-5,6,7,8-tetrahydro-cycloocta[b]indol-9-one
• Formula: C17 H19 N O S2
• Calculated formula: C17 H19 N O S2
• SMILES: S(C1c2n(c3ccccc3c2C(=CC(=O)CC1)SC)C)C
• Title of publication: Domino Carbocationic Rearrangement of α-[Bis(methylthio)methylene]alkyl-2-(3/2-indolyl)) Cyclopropyl Ketones
• Authors of publication: A. K. Yadav; S. Peruncheralathan; H. Ila; H. Junjappa
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 1388 - 1394
• a: 7.861 ± 0.005 Å
• b: 16.669 ± 0.005 Å
• c: 12.262 ± 0.005 Å
• α: 90 ± 0.005°
• β: 100.449 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 1580.1 ± 1.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1006
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.154
• Weighted residual factors for all reflections included in the refinement: 0.2034
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No