Information card for entry 2011282

Structure parameters

• Chemical name: (M)-8-[(1S,2R)-2-hydroxy-1-methyl-2-phenylethyl]-8-methyl- 8,9-dihydro-7H-dinaphth[2,1-c:1',2'-e]azepinium bromide acetone (1/3) solvate
• Formula: C41 H48 Br N O4
• Calculated formula: C41 H48 Br N O4
• SMILES: [Br-].O[C@@H]([C@@H]([N+]1(Cc2c(c3c(cc2)cccc3)c2c(ccc3ccccc23)C1)C)C)c1ccccc1.O=C(C)C.O=C(C)C.O=C(C)C
• Title of publication: (<i>M</i>)- and (<i>P</i>)-8-[(1<i>S</i>,2<i>R</i>)-2-hydroxy-1-methyl-2-phenylethyl]-8-methyl-8,9-dihydro-7<i>H</i>-dinaphth[2,1-<i>c</i>:1',2'-<i>e</i>]azepinium bromide solvates
• Authors of publication: Schneider, Monica; Linden, Anthony; Rippert, Andreas, J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 8
• Pages of publication: 1004 - 1006
• a: 16.2515 ± 0.0016 Å
• b: 16.2515 ± 0.0016 Å
• c: 13.7964 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3643.8 ± 0.7 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 5
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 0.197
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for all reflections included in the refinement: 0.169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes