Information card for entry 4112371

Structure parameters

• Formula: C19 H24 O3
• Calculated formula: C19 H24 O3
• SMILES: O(C(=O)c1ccc([C@@]2(O)[C@]3([C@H]4CC[C@@H]2[C@@H]3CCC4)C)cc1)C.O(C(=O)c1ccc([C@]2(O)[C@@]3([C@@H]4CC[C@H]2[C@H]3CCC4)C)cc1)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: 6.2815 ± 0.0004 Å
• b: 7.2477 ± 0.0006 Å
• c: 18.712 ± 0.0017 Å
• α: 79.329 ± 0.009°
• β: 82.478 ± 0.01°
• γ: 69.225 ± 0.008°
• Cell volume: 780.75 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0443
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.0969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No