Information card for entry 4036596

Structure parameters

• Formula: C20 H24 N2 O
• Calculated formula: C20 H24 N2 O
• SMILES: O=C(N1CCCC(N(C)C)c2ccccc12)c1ccc(cc1)C
• Title of publication: Stereochemistry of N-Benzoyl-5-substituted-1-benzazepines Revisited: Synthesis of the Conformationally Biased Derivatives and Revision of the Reported Structure.
• Authors of publication: Tabata, Hidetsugu; Yoneda, Tetsuya; Tasaka, Tomohiko; Ito, Shigekazu; Oshitari, Tetsuta; Takahashi, Hideyo; Natsugari, Hideaki
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 8
• Pages of publication: 3136 - 3148
• a: 9.25139 ± 0.00017 Å
• b: 9.3547 ± 0.00017 Å
• c: 10.33663 ± 0.00019 Å
• α: 78.3301 ± 0.001°
• β: 82.1889 ± 0.001°
• γ: 75.906 ± 0.001°
• Cell volume: 846.17 ± 0.03 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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 significantly intense reflections: 0.0509
• Weighted residual factors for all reflections included in the refinement: 0.1657
• Goodness-of-fit parameter for all reflections included in the refinement: 1.683
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No