Information card for entry 4111335

Structure parameters

• Formula: C17 H17 N O
• Calculated formula: C17 H17 N O
• SMILES: n12C(=O)CC3CCCC=C3c1c(c1ccccc21)C
• Title of publication: C-2/C-3 Annulation and C-2 Alkylation of Indoles with 2-Alkoxycyclopropanoate Esters
• Authors of publication: Barbora Bajtos; Ming Yu; Hongda Zhao; Brian L. Pagenkopf
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 9631 - 9634
• a: 8.5625 ± 0.0002 Å
• b: 8.6438 ± 0.0002 Å
• c: 19.5105 ± 0.0007 Å
• α: 85.69 ± 0.002°
• β: 78.443 ± 0.002°
• γ: 65.331 ± 0.002°
• Cell volume: 1285.57 ± 0.07 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1552
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.1354
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No