Information card for entry 1513410

Structure parameters

• Chemical name: 8-methyl-5-phenyl-5H-dibenzo[c,e]azepine
• Formula: C21 H17 N
• Calculated formula: C21 H17 N
• SMILES: N1=Cc2c(cccc2c2ccccc2C1c1ccccc1)C
• Title of publication: Diastereoselective Synthesis of Dibenzoazepines through Chelation on Palladium(IV) Intermediates.
• Authors of publication: Narbonne, Vanessa; Retailleau, Pascal; Maestri, Giovanni; Malacria, Max
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 2
• Pages of publication: 628 - 631
• a: 7.507 ± 0.003 Å
• b: 27.831 ± 0.005 Å
• c: 7.592 ± 0.003 Å
• α: 90°
• β: 97.477 ± 0.005°
• γ: 90°
• Cell volume: 1572.7 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0712
• Residual factor for significantly intense reflections: 0.0661
• Weighted residual factors for significantly intense reflections: 0.1684
• Weighted residual factors for all reflections included in the refinement: 0.1759
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No