Information card for entry 4031106

Structure parameters

• Formula: C17 H21 N O
• Calculated formula: C17 H21 N O
• SMILES: O=C1N(CCc2c(C\1=C(\C)C=C)cccc2)C(C)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: 7.6641 ± 0.0003 Å
• b: 17.3063 ± 0.0008 Å
• c: 10.5169 ± 0.0004 Å
• α: 90°
• β: 93.678 ± 0.004°
• γ: 90°
• Cell volume: 1392.06 ± 0.1 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 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: 0.0576
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No