Information card for entry 7150889

Structure parameters

• Formula: C18 H25 N O2 S2
• Calculated formula: C18 H25 N O2 S2
• SMILES: S1C2(SCCC1)Cc1c(CN(C2)C(=O)OC(C)(C)C)cccc1
• 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: 10.712 ± 0.006 Å
• b: 11.368 ± 0.004 Å
• c: 15.945 ± 0.004 Å
• α: 90°
• β: 103.78 ± 0.03°
• γ: 90°
• Cell volume: 1885.8 ± 1.4 ų
• Cell temperature: 296.2 K
• Ambient diffraction temperature: 296.2 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: 0.0677
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.152
• Weighted residual factors for all reflections included in the refinement: 0.1688
• Goodness-of-fit parameter for all reflections included in the refinement: 1.147
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No