Information card for entry 2241421

Structure parameters

• Chemical name: (±)-(1a<i>R</i>,1b<i>S</i>,4a<i>R</i>,5<i>S</i>,5a<i>R</i>)-5-Benzyloxy-5-methyl-5a-phenylhexahydro-2<i>H</i>-oxireno[2',3':3,4]cyclopenta[1,2-<i>c</i>]furan
• Formula: C21 H22 O3
• Calculated formula: C21 H22 O3
• 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: 5.6392 ± 0.0002 Å
• b: 11.0427 ± 0.0005 Å
• c: 26.6311 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1658.37 ± 0.13 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1399
• Residual factor for significantly intense reflections: 0.1232
• Weighted residual factors for significantly intense reflections: 0.2713
• Weighted residual factors for all reflections included in the refinement: 0.2793
• Goodness-of-fit parameter for all reflections included in the refinement: 1.174
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes