Information card for entry 7150891

Structure parameters

• Formula: C26 H26 Br N O5 S
• Calculated formula: C26 H26 Br N O5 S
• SMILES: Brc1ccc(S(=O)(=O)N2CC=C(c3c(cccc3C2)COc2c(OC)cccc2OC)C)cc1
• Title of publication: Synthesis of a 6-aryloxymethyl-5-hydroxy-2,3,4,5-tetrahydro-[1H]-2-benzazepin-4-one: a muscarinic (M3) antagonist
• Authors of publication: Evans, Paul; Lee, Alan T. L.; Thomas, Eric J.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2008
• Journal volume: 6
• Journal issue: 12
• Pages of publication: 2158 - 2167
• a: 24.883 ± 0.002 Å
• b: 15.352 ± 0.002 Å
• c: 17.848 ± 0.002 Å
• α: 90°
• β: 133.61 ± 0.003°
• γ: 90°
• Cell volume: 4936.6 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0566
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.1203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No