Information card for entry 1545630

Structure parameters

• Formula: C17 H13 N O2
• Calculated formula: C17 H13 N O2
• SMILES: O=C1N(c2c3c(c4c(c2)cccc4OC)cccc13)C
• Title of publication: Total Synthesis of Aristolactam Alkaloids via Synergistic C-H Bond Activation and Dehydro-Diels-Alder Reactions
• Authors of publication: Jeganmohan, Masilamani; Reddy, Mallu Chenna
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• a: 8.366 ± 0.0014 Å
• b: 21.114 ± 0.003 Å
• c: 7.4894 ± 0.0014 Å
• α: 90°
• β: 111.841 ± 0.009°
• γ: 90°
• Cell volume: 1228 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.1164
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1402
• Weighted residual factors for all reflections included in the refinement: 0.1742
• Goodness-of-fit parameter for all reflections included in the refinement: 0.897
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No