Information card for entry 7120814

Structure parameters

• Formula: C33 H33 N
• Calculated formula: C33 H33 N
• SMILES: N1c2cc3C(c4ccccc4)(c4ccccc4)c4c(c3cc2C(CCC1(C)C)(C)C)cccc4
• Title of publication: Novel and Facile Synthesis of 1-Benzazepines via Copper-Catalyzed Oxidative C(sp3)-H/C(sp2)-H Cross-Coupling
• Authors of publication: Wang, Rui; Jin, Ruoxing; Qin, Zi-Yang; Bian, Kang-Jie; Wang, Xi-Sheng
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 8.9337 ± 0.0002 Å
• b: 10.943 ± 0.0004 Å
• c: 13.0698 ± 0.0004 Å
• α: 92.791 ± 0.003°
• β: 97.221 ± 0.002°
• γ: 94.987 ± 0.002°
• Cell volume: 1260.49 ± 0.07 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0529
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1308
• Weighted residual factors for all reflections included in the refinement: 0.1369
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No