Information card for entry 1559391

Structure parameters

• Chemical name: 7-Methoxypentacyclo[5.4.0.0^2,6^.0^3,10^.0^5,9^]undecane-8,11-dione
• Formula: C12 H12 O3
• Calculated formula: C12 H12 O3
• SMILES: O(C)[C@]12C(=O)[C@@H]3[C@@H]4[C@H]1[C@@H]1[C@H]2C(=O)[C@H]3[C@@H]1C4.O(C)[C@@]12C(=O)[C@H]3[C@H]4[C@@H]1[C@H]1[C@@H]2C(=O)[C@@H]3[C@H]1C4
• Title of publication: 7-Methoxypentacyclo[5.4.0.0^2,6^.0^3,10^.0^5,9^]undecane-8,11-dione
• Authors of publication: Kotha, Sambasivarao; Ansari, Saima; Cheekatla, Subba Rao
• Journal of publication: IUCrData
• Year of publication: 2020
• Journal volume: 5
• Journal issue: 10
• Pages of publication: x201380
• a: 6.3136 ± 0.0002 Å
• b: 11.6138 ± 0.0005 Å
• c: 12.633 ± 0.0005 Å
• α: 90°
• β: 95.292 ± 0.003°
• γ: 90°
• Cell volume: 922.36 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150.15 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: 0.0551
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1075
• Weighted residual factors for all reflections included in the refinement: 0.1106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes