Information card for entry 4032721

Structure parameters

• Formula: C17 H17 N O
• Calculated formula: C17 H17 N O
• SMILES: O=C1N2CC=C[C@H]3C[C@@H](C=C)[C@H](c4c1cccc4)[C@H]23.N12CC=C[C@@H]3C[C@H](C=C)[C@@H](c4c(C1=O)cccc4)[C@@H]23
• Title of publication: Synthesis of Intricate Fused N-Heterocycles via Ring-Rearrangement Metathesis.
• Authors of publication: Kotha, Sambasivarao; Gunta, Rama
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 16
• Pages of publication: 8527 - 8535
• a: 8.9174 ± 0.0004 Å
• b: 11.0306 ± 0.0005 Å
• c: 13.5851 ± 0.0006 Å
• α: 83.681 ± 0.004°
• β: 82.834 ± 0.004°
• γ: 86.455 ± 0.004°
• Cell volume: 1316.23 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0781
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1226
• Weighted residual factors for all reflections included in the refinement: 0.1409
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No