Information card for entry 1550294

Structure parameters

• Chemical name: Spiro[cyclopentane-1,11'-hexacyclo[7.6.0.0^1,6^.0^6,13^.0^8,12^.0^10,14^]pentadecane]-7',15'-dione
• Formula: C19 H22 O2
• Calculated formula: C19 H22 O2
• SMILES: O=C1[C@@H]2[C@@H]3[C@]45[C@]1([C@@H]1[C@H]2C2([C@H]3[C@@H]1C4=O)CCCC2)CCCC5.O=C1[C@H]2[C@H]3[C@@]45[C@@]1([C@H]1[C@@H]2C2([C@@H]3[C@H]1C4=O)CCCC2)CCCC5
• Title of publication: Spiro[cyclopentane-1,11'-hexacyclo[7.6.0.0^1,6^.0^6,13^.0^8,12^.0^10,14^]pentadecane]-7',15'-dione
• Authors of publication: Kotha, Sambasivarao; Gunta, Rama; Cheekatla, Subba Rao; Mhatre, Darshan S.
• Journal of publication: IUCrData
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 11
• Pages of publication: x181590
• a: 10.865 ± 0.0008 Å
• b: 14.3936 ± 0.0009 Å
• c: 9.8008 ± 0.0008 Å
• α: 90°
• β: 111.68 ± 0.009°
• γ: 90°
• Cell volume: 1424.3 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0719
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1225
• Weighted residual factors for all reflections included in the refinement: 0.1398
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes