Information card for entry 4030241

Structure parameters

• Common name: lk96624
• Formula: C19 H22 O5
• Calculated formula: C19 H22 O5
• SMILES: O=C1[C@@H]2[C@]3(O)O[C@]4(O[C@](O[C@]2(Cc2cc(c(cc12)C)C)C4)(C3)C)C.O=C1[C@H]2[C@@]3(O)O[C@@]4(O[C@@](O[C@@]2(Cc2cc(c(cc12)C)C)C4)(C3)C)C
• Title of publication: Synthesis of tri-, tetra-, and pentacarbonyl derivatives via ozonolysis of 1,4-dienes and cyclization to polyaromatic systems.
• Authors of publication: Kersten, Laura; Harms, Klaus; Hilt, Gerhard
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 23
• Pages of publication: 11661 - 11673
• a: 11.1348 ± 0.0005 Å
• b: 9.607 ± 0.0004 Å
• c: 16.2013 ± 0.0007 Å
• α: 90°
• β: 109.239 ± 0.0017°
• γ: 90°
• Cell volume: 1636.29 ± 0.12 ų
• Cell temperature: 230 ± 2 K
• Ambient diffraction temperature: 230 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.072
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.1236
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No