Information card for entry 1549576

Structure parameters

• Chemical name: Hexacyclo[6.5.1.0^1,5^.0^5,12^.0^7,11^.0^9,13^]tetradecane-4,6,14-trione
• Formula: C14 H12 O3
• Calculated formula: C14 H12 O3
• SMILES: O=C1[C@H]2[C@@H]3[C@@H]4C[C@H]2[C@H]2[C@@H]4[C@]4([C@@]12C(=O)CC4)C3=O
• Title of publication: Hexacyclo[6.5.1.0^1,5^.0^5,12^.0^7,11^.0^9,13^]tetradecane-4,6,14-trione
• Authors of publication: Kotha, Sambasivarao; Cheekatla, Subba Rao; Gunta, Rama
• Journal of publication: IUCrData
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 6
• Pages of publication: x180852
• a: 7.4539 ± 0.0005 Å
• b: 7.8553 ± 0.0005 Å
• c: 17.2286 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1008.78 ± 0.11 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.052
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.0907
• Weighted residual factors for all reflections included in the refinement: 0.0969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No