Information card for entry 4112372

Structure parameters

• Formula: C19 H24 O3
• Calculated formula: C19 H24 O3
• SMILES: O(C)C(=O)c1ccc(cc1)[C@@H](O)[C@]1([C@H]2CC=C[C@@H]1CCC2)C.O(C)C(=O)c1ccc(cc1)[C@H](O)[C@@]1([C@@H]2CC=C[C@H]1CCC2)C
• Title of publication: 1,4-Hydroxybiradical Behavior Revealed through Crystal Structure-Solid-State Reactivity Correlations
• Authors of publication: Dario Braga; Shuang Chen; Heather Filson; Lucia Maini; Matthew R. Netherton; Brian O. Patrick; John R. Scheffer; Carl Scott; Wujiong Xia
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 3511 - 3520
• a: 15.1864 ± 0.0011 Å
• b: 6.815 ± 0.0005 Å
• c: 14.9981 ± 0.001 Å
• α: 90°
• β: 90.383 ± 0.004°
• γ: 90°
• Cell volume: 1552.2 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0623
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.0946
• Goodness-of-fit parameter for all reflections included in the refinement: 0.922
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No