Information card for entry 1543736

Structure parameters

• Chemical name: Hexacyclo[7.5.1.0^1,6^.0^6,13^.0^8,12^.0^10,14^]pentadecane-7,15-dione
• Formula: C15 H16 O2
• Calculated formula: C15 H16 O2
• SMILES: O=C1[C@@]23[C@@]4(C(=O)[C@@H]5[C@H]1[C@H]1C[C@@H]5[C@@H]4[C@@H]31)CCCC2
• Title of publication: Hexacyclo[7.5.1.0^1,6^.0^6,13^.0^8,12^.0^10,14^]pentadecane-7,15-dione
• Authors of publication: Kotha, Sambasivarao; Bandi, Vijayalakshmi; Gunta, Rama; Gaddamedi, Sreevani
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 7
• Pages of publication: x161173
• a: 8.199 ± 0.002 Å
• b: 7.653 ± 0.002 Å
• c: 8.986 ± 0.003 Å
• α: 90°
• β: 104.005 ± 0.003°
• γ: 90°
• Cell volume: 547.1 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for all reflections included in the refinement: 0.0856
• Goodness-of-fit parameter for all reflections included in the refinement: 0.852
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes