Information card for entry 4031107

Structure parameters

• Formula: C29 H25 N O
• Calculated formula: C29 H25 N O
• SMILES: O=C1N(CCc2c(/C1=C(C)/C=C(c1ccccc1)/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: 9.985 ± 0.0007 Å
• b: 14.3686 ± 0.0013 Å
• c: 16.9433 ± 0.0009 Å
• α: 69.827 ± 0.007°
• β: 77.025 ± 0.006°
• γ: 74.068 ± 0.007°
• Cell volume: 2171.3 ± 0.3 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 99.97 ± 0.1 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 all reflections: 0.1439
• Residual factor for significantly intense reflections: 0.0651
• Weighted residual factors for significantly intense reflections: 0.1483
• Weighted residual factors for all reflections included in the refinement: 0.1964
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No