Information card for entry 2005469

Structure parameters

• Formula: C26 H31 N O3
• Calculated formula: C26 H31 N O3
• SMILES: N12OC[C@H]3[C@@]2([C@@H]([C@H](C3)[C@H](O1)O[C@@H]1[C@H](CCCC1)c1ccccc1)c1ccccc1)C.N12OC[C@@H]3[C@]2([C@H]([C@@H](C3)[C@@H](O1)O[C@H]1[C@@H](CCCC1)c1ccccc1)c1ccccc1)C
• Title of publication: <i>rel</i>-(1<i>R</i>,6<i>S</i>,7<i>S</i>,8<i>R</i>,9<i>S</i>)-9-Methyl-8-phenyl-6-[(1<i>S</i>,2<i>R</i>)-(2-phenylcyclohexyl)oxy]-4-aza-3,5-dioxatricyclo[5.2.1.0^4,9^]decane
• Authors of publication: Dixon, J. A.; Swiss, K. A.; Denmark, S. E.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 10
• Pages of publication: 2561 - 2563
• a: 9.8583 ± 0.0003 Å
• b: 10.7631 ± 0.0001 Å
• c: 11.3841 ± 0.0003 Å
• α: 64.636 ± 0.002°
• β: 84.154 ± 0.002°
• γ: 83.762 ± 0.002°
• Cell volume: 1082.96 ± 0.05 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 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: 0.1001
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for all reflections: 0.126
• Weighted residual factors for significantly intense reflections: 0.1011
• Goodness-of-fit parameter for all reflections: 1.03
• Goodness-of-fit parameter for significantly intense reflections: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No