Information card for entry 2229712

Structure parameters

• Chemical name: Benzyl 5-hydroxy-4-oxapentacyclo[5.4.1.0^2,6^.0^3,10^.0^8,11^]dodecane-3-carboxylate
• Formula: C19 H18 O4
• Calculated formula: C19 H18 O4
• SMILES: O[C@@]12O[C@]3([C@@H]4[C@@H]5[C@H]6C[C@@H]([C@@H]5[C@H]14)[C@@H]2[C@@H]36)C(=O)OCc1ccccc1.O[C@]12O[C@@]3([C@H]4[C@H]5[C@@H]6C[C@H]([C@H]5[C@@H]14)[C@H]2[C@H]36)C(=O)OCc1ccccc1
• Title of publication: Benzyl 5-hydroxy-4-oxapentacyclo[5.4.1.0^2,6^.0^3,10^.0^8,11^]dodecane-3-carboxylate
• Authors of publication: Karpoormath, Rajshekhar; Naicker, Tricia; Govender, Thavendran; Kruger, Hendrik G.; Maguire, Glenn E. M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: o877
• a: 6.5254 ± 0.0002 Å
• b: 12.8995 ± 0.0002 Å
• c: 16.9772 ± 0.0005 Å
• α: 90°
• β: 95.243 ± 0.001°
• γ: 90°
• Cell volume: 1423.07 ± 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: 0.0618
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1101
• Weighted residual factors for all reflections included in the refinement: 0.1185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes