Information card for entry 2215533

Structure parameters

• Chemical name: Cocrystal of (2<i>S</i>,3a<i>S</i>,4<i>R</i>,5<i>R</i>,7a<i>S</i>)- and (2<i>R</i>,3a<i>S</i>,4<i>R</i>,5<i>R</i>,7a<i>S</i>)-7-bromo- 2-(4-methoxyphenyl)-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol (17:3)
• Formula: C14 H15 Br O5
• Calculated formula: C14 H15 Br O5
• Title of publication: A cocrystal of (2<i>S</i>,3a<i>S</i>,4<i>R</i>,5<i>R</i>,7a<i>S</i>)- and (2<i>R</i>,3a<i>S</i>,4<i>R</i>,5<i>R</i>,7a<i>S</i>)-7-bromo-2-(4-methoxyphenyl)-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol (17:3)
• Authors of publication: Banwell, Martin G.; Kokas, Okanya J.; Willis, Anthony C.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 10
• Pages of publication: o4187 - o4187
• a: 7.2245 ± 0.0004 Å
• b: 9.7093 ± 0.0005 Å
• c: 9.9373 ± 0.0005 Å
• α: 90°
• β: 95.689 ± 0.003°
• γ: 90°
• Cell volume: 693.62 ± 0.06 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0349
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for all reflections: 0.0764
• Weighted residual factors for significantly intense reflections: 0.074
• Weighted residual factors for all reflections included in the refinement: 0.0764
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9847
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes