Information card for entry 4022748

Structure parameters

• Common name: pentaleno[b]indole
• Chemical name: 5,6a-Dimethyl-6,6a,7,8,9,9a-hexahydropentaleno[2,1-b]indol-6,7-dione
• Formula: C16 H15 N O2
• Calculated formula: C16 H15 N O2
• SMILES: n1(c2C(=O)[C@]3([C@@H](c2c2c1cccc2)CCC3=O)C)C.n1(c2C(=O)[C@@]3([C@H](c2c2c1cccc2)CCC3=O)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: 5.423 ± 0.005 Å
• b: 11.41 ± 0.005 Å
• c: 10.664 ± 0.005 Å
• α: 90 ± 0.005°
• β: 100.34 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 649.1 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.2754
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.1304
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No