Information card for entry 7150890

Structure parameters

• Formula: C18 H27 N O2
• Calculated formula: C18 H27 N O2
• SMILES: O[C@]1(c2c(CN(C[C@H]1O)CCCC)cccc2)C1CCC1.O[C@@]1(c2c(CN(C[C@@H]1O)CCCC)cccc2)C1CCC1
• Title of publication: Synthesis of 5-hydroxy-2,3,4,5-tetrahydro-[1H]-2-benzazepin-4-ones: selective antagonists of muscarinic (M3) receptors
• Authors of publication: Bradshaw, Benjamin; Evans, Paul; Fletcher, Jane; Lee, Alan T. L.; Mwashimba, Paul G.; Oehlrich, Daniel; Thomas, Eric J.; Davies, Robin H.; Allen, Benjamin C. P.; Broadley, Kenneth J.; Hamrouni, Amar; Escargueil, Christine
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2008
• Journal volume: 6
• Journal issue: 12
• Pages of publication: 2138 - 2157
• a: 7.783 ± 0.002 Å
• b: 9.85 ± 0.004 Å
• c: 12.119 ± 0.002 Å
• α: 110.81 ± 0.02°
• β: 103.93 ± 0.04°
• γ: 97.43 ± 0.02°
• Cell volume: 818.9 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1167
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1095
• Weighted residual factors for all reflections included in the refinement: 0.1409
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No