Information card for entry 2201352

Structure parameters

• Chemical name: 1S(R),2S(R),3S(R),10S(R),12R(S),13R(S),14R(S),17S(R)-13-Bromo-11- oxapentacyclo[8.7.0.0^2,14^.0^4,9^.0^12,17^]heptadeca-4,6,8-trien-3-ol
• Formula: C16 H17 Br O2
• Calculated formula: C16 H17 Br O2
• SMILES: Br[C@@H]1[C@H]2O[C@H]3c4ccccc4[C@H](O)[C@@H]4[C@H]3[C@H]2CC[C@H]14.Br[C@H]1[C@@H]2O[C@@H]3c4ccccc4[C@@H](O)[C@H]4[C@@H]3[C@@H]2CC[C@@H]14
• Title of publication: 1<i>S</i>(<i>R</i>),2<i>S</i>(<i>R</i>),3<i>S</i>(<i>R</i>),10<i>S</i>(<i>R</i>),12<i>R</i>(<i>S</i>),13<i>R</i>(<i>S</i>),14<i>R</i>(<i>S</i>),17<i>S</i>(<i>R</i>)-13-Bromo-11-oxapentacyclo[8.7.0.0^2,14^.0^4,9^.0^12,17^]heptadeca-4,6,8-trien-3-ol
• Authors of publication: Çoruh, Ufuk; García-Granda, Santiago; Menzek, Abdullah; Altundaş, Aliye; Akbulut, Nihat; Erdönmez, Ahmet
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 11
• Pages of publication: o1234 - o1236
• a: 11.651 ± 0.005 Å
• b: 10.835 ± 0.005 Å
• c: 11.029 ± 0.005 Å
• α: 90°
• β: 105.801 ± 0.005°
• γ: 90°
• Cell volume: 1339.7 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0479
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1131
• Weighted residual factors for all reflections included in the refinement: 0.1178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes