Information card for entry 4034514

Structure parameters

• Formula: C29 H20 O5
• Calculated formula: C29 H20 O5
• SMILES: [C@@]123[C@H]4CC[C@@H]([C@@]1([C@H]1c5ccccc5[C@@H]2c2c(cccc2)O1)C(=O)OC3=O)C\4=C1\C=CC(=O)C=C1.[C@]123[C@@H]4CC[C@H]([C@]1([C@@H]1c5ccccc5[C@H]2c2c(cccc2)O1)C(=O)OC3=O)C\4=C1\C=CC(=O)C=C1
• Title of publication: Discovery and Mechanistic Study of a Totally Organic C_(aryl)-C_(alkyl)Oxygen Insertion Reaction.
• Authors of publication: Kazim, Muhammad; Foy, Hayden; Siegler, Maxime A.; Dudding, Travis; Lectka, Thomas
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 21
• Pages of publication: 14349 - 14353
• a: 8.0663 ± 0.0005 Å
• b: 12.7882 ± 0.0006 Å
• c: 13.3392 ± 0.0011 Å
• α: 102.324 ± 0.005°
• β: 103.153 ± 0.006°
• γ: 102.371 ± 0.004°
• Cell volume: 1258.07 ± 0.15 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0783
• Residual factor for significantly intense reflections: 0.0658
• Weighted residual factors for significantly intense reflections: 0.175
• Weighted residual factors for all reflections included in the refinement: 0.1833
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No