Information card for entry 2206110

Structure parameters

• Chemical name: (2-exo,7-exo,9-exo,10-exo)-11-oxatricyclo[6.2.1.0^2,7^]undec-4-ene-9,10-diyl diacetate
• Formula: C14 H18 O5
• Calculated formula: C14 H18 O5
• SMILES: O1[C@@H]2[C@H](OC(=O)C)[C@H](OC(=O)C)[C@H]1[C@H]1[C@@H]2CC=CC1
• Title of publication: The 2-<i>exo</i>,7-<i>exo</i>,9-<i>exo</i>,10-<i>exo</i> isomer of 11-oxatricyclo[6.2.1.0^2,7^]undec-4-ene-9,10-diyl diacetate
• Authors of publication: Sema Öztürk Yıldırım; Mehmet Akkurt; Arif Baran; Hasan Seçen; Orhan Büyükgüngör
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: o1677 - o1679
• a: 13.9144 ± 0.0013 Å
• b: 5.5055 ± 0.0004 Å
• c: 17.8016 ± 0.0017 Å
• α: 90°
• β: 107.858 ± 0.008°
• γ: 90°
• Cell volume: 1298 ± 0.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.049
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.124
• Weighted residual factors for all reflections included in the refinement: 0.127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No