Information card for entry 1549781

Structure parameters

• Chemical name: 8-Methyl-16-oxapentacyclo[6.6.5.0^1,18^.0^2,7^.0^9,14^]nonadeca-2,4,6,9(14),10,12,18-heptaen-15-one
• Formula: C19 H14 O2
• Calculated formula: C19 H14 O2
• SMILES: O1CC2=CC3(C)c4c(C2(c2ccccc32)C1=O)cccc4
• Title of publication: 10-Methyl-9,11-annulated dibenzobarrelene
• Authors of publication: Devassia, Tomson; Mathew, Eason M.; Sithambaresan, M.; Unnikrishnan, P. A.; Kurup, M. R. Prathapachandra
• Journal of publication: IUCrData
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 8
• Pages of publication: x181102
• a: 19.7403 ± 0.001 Å
• b: 9.3294 ± 0.0003 Å
• c: 15.0595 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2773.4 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0656
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1168
• Weighted residual factors for all reflections included in the refinement: 0.1318
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes