Information card for entry 1557518

Structure parameters

• Chemical name: 12-Ethyl-6a,10a-dihydro-5<i>H</i>-6-oxachrysene
• Formula: C19 H16 O
• Calculated formula: C19 H16 O
• SMILES: O1Cc2c(c3ccccc13)cc(c1c2cccc1)CC
• Title of publication: 12-Ethyl-6a,10a-dihydro-5<i>H</i>-6-oxachrysene
• Authors of publication: Lough, Alan J.; Pounder, Austin; Tam, William
• Journal of publication: IUCrData
• Year of publication: 2020
• Journal volume: 5
• Journal issue: 3
• Pages of publication: x200286
• a: 9.4802 ± 0.0003 Å
• b: 14.9824 ± 0.0007 Å
• c: 18.6565 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2649.9 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0511
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.1006
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes