Information card for entry 2239007

Structure parameters

• Chemical name: 16-Oxapentacyclo[6.6.5.0^1,18^.0^2,7^.0^9,14^]nonadeca-2,4,6,9,11,13,18-heptaen-15-one
• Formula: C18 H12 O2
• Calculated formula: C18 H12 O2
• SMILES: O=C1OCC2=CC3c4ccccc4C12c1c3cccc1
• Title of publication: 16-Oxapentacyclo[6.6.5.0^1,18^.0^2,7^.0^9,14^]nonadeca-2,4,6,9,11,13,18-heptaen-15-one
• Authors of publication: Mathew, Eason M.; Sithambaresan, M.; Unnikrishnan, P. A.; Kurup, M. R. Prathapachandra
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 2
• Pages of publication: o114
• a: 9.351 ± 0.001 Å
• b: 13.8153 ± 0.0016 Å
• c: 10.1514 ± 0.0009 Å
• α: 90°
• β: 105.295 ± 0.004°
• γ: 90°
• Cell volume: 1265 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0686
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1146
• Weighted residual factors for all reflections included in the refinement: 0.1321
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes