Information card for entry 1505651

Structure parameters

• Formula: C25 H18 O4
• Calculated formula: C25 H18 O4
• SMILES: [C@@]12(CC3=C(C(=O)c4ccccc4C3=O)O1)[C@H]1[C@@H](c3c(cccc3)O2)[C@@H]2C=C[C@H]1C2.[C@]12(CC3=C(C(=O)c4ccccc4C3=O)O1)[C@@H]1[C@H](c3c(cccc3)O2)[C@H]2C=C[C@@H]1C2
• Title of publication: Facile synthesis of naphthoquinone spiroketals by diastereoselective oxidative [3 + 2] cycloaddition.
• Authors of publication: Wu, Kun-Liang; Wilkinson, Stephanie; Reich, Norbert O.; Pettus, Thomas R. R.
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 26
• Pages of publication: 5537 - 5540
• a: 17.933 ± 0.004 Å
• b: 5.5887 ± 0.0011 Å
• c: 18.881 ± 0.004 Å
• α: 90°
• β: 109.225 ± 0.003°
• γ: 90°
• Cell volume: 1786.8 ± 0.7 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.3154
• Residual factor for significantly intense reflections: 0.1115
• Weighted residual factors for significantly intense reflections: 0.2074
• Weighted residual factors for all reflections included in the refinement: 0.2734
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No