Information card for entry 2241420

Structure parameters

• Chemical name: (±)-(3a<i>R</i>,4<i>S</i>,5<i>S</i>,6a<i>S</i>)-4-Benzyloxy-4-methyl-5-phenylhexahydro-1<i>H</i>-cyclopenta[<i>c</i>]furan-5-ol
• Formula: C21 H24 O3
• Calculated formula: C21 H24 O3
• SMILES: [C@H]12[C@H](COC1)C[C@]([C@]2(C)OCc1ccccc1)(c1ccccc1)O.[C@@H]12[C@@H](COC1)C[C@@]([C@@]2(C)OCc1ccccc1)(c1ccccc1)O
• Title of publication: Investigations into the construction of the pentasubstituted ring <i>C</i> of Neosurugatoxin ‒ a crystallographic study
• Authors of publication: Jones, Alan M.; Storey, John M. D.; Harrison, William T. A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 1
• Pages of publication: 44 - 48
• a: 12.8872 ± 0.0003 Å
• b: 19.3544 ± 0.0006 Å
• c: 6.8046 ± 0.0001 Å
• α: 90°
• β: 92.3907 ± 0.0016°
• γ: 90°
• Cell volume: 1695.75 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0801
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1197
• Weighted residual factors for all reflections included in the refinement: 0.1322
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes