Information card for entry 2014148

Structure parameters

• Chemical name: rel-(1R,4aR,9S,9aS,10R)-4a,9,9a,10-tetrahydro-9,10-diphenylspiro[9,10- epoxyanthracene-1(4H),2'-oxiran]-4–one
• Formula: C27 H20 O3
• Calculated formula: C27 H20 O3
• SMILES: O1[C@]2(c3ccccc3[C@@]1([C@@H]1[C@@]3(OC3)C=CC(=O)[C@H]21)c1ccccc1)c1ccccc1.O1[C@@]2(c3ccccc3[C@]1([C@H]1[C@]3(OC3)C=CC(=O)[C@@H]21)c1ccccc1)c1ccccc1
• Title of publication: Preference for the Diels–Alder addition of dienes <i>syn</i> to the O atom in cross-conjugated spirocyclic cyclohexadienones
• Authors of publication: Gallucci, Judith C.; Tamura, Yukiko; Paquette, Leo A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 9
• Pages of publication: o656 - o658
• a: 10.322 ± 0.001 Å
• b: 14.239 ± 0.001 Å
• c: 14.138 ± 0.001 Å
• α: 90°
• β: 110.254 ± 0.004°
• γ: 90°
• Cell volume: 1949.4 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0611
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1092
• Weighted residual factors for all reflections included in the refinement: 0.1178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes