Information card for entry 1519541

Structure parameters

• Formula: C19 H26 Cl N O
• Calculated formula: C19 H26 Cl N O
• SMILES: c12c(cccc1)CCCC(C)[NH+]2Cc1ccccc1.[Cl-].CO
• Title of publication: 1-benzyl-2-methyl-2,3,4,5-tetrahydro-1H-1-benzazepinium
• Authors of publication: Hii, Mimi; Horton, Peter N.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2003
• Pages of publication: 889
• a: 8.8036 ± 0.0003 Å
• b: 14.3869 ± 0.0004 Å
• c: 13.4572 ± 0.0004 Å
• α: 90°
• β: 96.554 ± 0.002°
• γ: 90°
• Cell volume: 1693.3 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0553
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No