Information card for entry 4035528

Structure parameters

• Formula: C22 H19 N O
• Calculated formula: C22 H19 N O
• SMILES: O=C1c2c(N(c3c1ccc(c3)c1ccccc1)CCC)cccc2
• Title of publication: Tunable Synthesis of Functionalized Cyclohexa-1,3-dienes and 2-Aminobenzophenones/Benzoate from the Cascade Reactions of Allenic Ketones/Allenoate with Amines and Enones.
• Authors of publication: Feng, Tian; Tian, Miaomiao; Zhang, Xinying; Fan, Xuesen
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 9
• Pages of publication: 5313 - 5322
• a: 11.3662 ± 0.0004 Å
• b: 12.1409 ± 0.0003 Å
• c: 12.5714 ± 0.0004 Å
• α: 90°
• β: 113.555 ± 0.004°
• γ: 90°
• Cell volume: 1590.25 ± 0.1 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0525
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1329
• Weighted residual factors for all reflections included in the refinement: 0.1361
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No