Information card for entry 4031105

Structure parameters

• Formula: C21 H19 N O
• Calculated formula: C21 H19 N O
• SMILES: O=C1N(CCc2c(C\1=C(\C)C#Cc1ccccc1)cccc2)C
• 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: 9.6196 ± 0.0004 Å
• b: 11.5783 ± 0.0005 Å
• c: 28.3556 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3158.2 ± 0.2 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.1009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No