Information card for entry 2014149

Structure parameters

• Chemical name: rel-(1R,4aS,9R,9aS,10S)-4a,9,9a,10-tetrahydro-9,10-diphenyl- spiro[9,10-epoxyanthracene-1(4H),2'-oxetane]-4-one
• Formula: C28 H22 O3
• Calculated formula: C28 H22 O3
• SMILES: O1[C@]2(c3ccccc3[C@@]1([C@@H]1[C@]3(OCC3)C=CC(=O)[C@H]21)c1ccccc1)c1ccccc1.O1[C@@]2(c3ccccc3[C@]1([C@H]1[C@@]3(OCC3)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: 8.434 ± 0.001 Å
• b: 13.586 ± 0.001 Å
• c: 17.597 ± 0.002 Å
• α: 90°
• β: 90.646 ± 0.004°
• γ: 90°
• Cell volume: 2016.2 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0584
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.1123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes