Information card for entry 2241419

Structure parameters

• Chemical name: (±)-(3a<i>R</i>,4<i>S</i>,5<i>S</i>,6a<i>S</i>)-4-Methyl-5-phenylhexahydro-1<i>H</i>-cyclopenta[<i>c</i>]furan-4,5-diol
• Formula: C14 H18 O3
• Calculated formula: C14 H18 O3
• SMILES: [C@H]12[C@H](COC1)C[C@]([C@]2(C)O)(c1ccccc1)O.[C@@H]12[C@@H](COC1)C[C@@]([C@@]2(C)O)(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: 10.997 ± 0.002 Å
• b: 7.7489 ± 0.0009 Å
• c: 27.852 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2373.4 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1808
• Residual factor for significantly intense reflections: 0.0945
• Weighted residual factors for significantly intense reflections: 0.126
• Weighted residual factors for all reflections included in the refinement: 0.1482
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes