Information card for entry 4031108

Structure parameters

• Formula: C29 H31 N O4
• Calculated formula: C29 H31 N O4
• SMILES: C1(=O)/C(=C(c2ccccc2)\CC)c2c(CCN1Cc1ccc(cc1)OC)cc(c(c2)OC)OC
• Title of publication: Heck-Suzuki Tandem Reaction for the Synthesis of 3-Benzazepines.
• Authors of publication: Peshkov, Anatoly A.; Peshkov, Vsevolod A.; Pereshivko, Olga P.; Van Hecke, Kristof; Kumar, Rakesh; V Van der Eycken, Erik
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 13
• Pages of publication: 6598 - 6608
• a: 11.6205 ± 0.0002 Å
• b: 11.36761 ± 0.00017 Å
• c: 19.4826 ± 0.0004 Å
• α: 90°
• β: 105.549 ± 0.002°
• γ: 90°
• Cell volume: 2479.41 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0507
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No