Information card for entry 2217058

Structure parameters

• Chemical name: 8-(Biphenyl-4-yl)-8-hydroxypentacyclo[5.4.0.0^2,6^.0^3,10^.0^5,9^]undecan-11-one ethylene ketal
• Formula: C25 H24 O3
• Calculated formula: C25 H24 O3
• SMILES: [C@H]12[C@H]3[C@@H]4C[C@@H]5[C@H]3[C@H]1[C@]([C@@H]5[C@@H]4C12OCCO1)(c1ccc(cc1)c1ccccc1)O.[C@@H]12[C@@H]3[C@H]4C[C@H]5[C@@H]3[C@@H]1[C@@]([C@H]5[C@H]4C12OCCO1)(c1ccc(cc1)c1ccccc1)O
• Title of publication: 8-(Biphenyl-4-yl)-8-hydroxypentacyclo[5.4.0.0^2,6^.0^3,10^.0^5,9^]undecan-11-one ethylene ketal
• Authors of publication: Boyle, Grant A.; Govender, Thavendran; Kruger, Hendrik G.; Maguire, Glenn E. M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o283 - o283
• a: 10.2527 ± 0.0002 Å
• b: 16.9832 ± 0.0003 Å
• c: 10.365 ± 0.0002 Å
• α: 90°
• β: 90.576 ± 0.001°
• γ: 90°
• Cell volume: 1804.7 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0458
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.1031
• Weighted residual factors for all reflections included in the refinement: 0.1086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes