Information card for entry 2238506

Structure parameters

• Chemical name: 3,3-Dimethyl-<i>cis</i>-9a,13a-diphenyl-2,3,9a,11,12,13a-hexahydro-1<i>H</i>-benzo[<i>h</i>][1,4]dioxino[2',3':5,6][1,4]dioxino[2,3-<i>f</i>]chromene
• Formula: C31 H28 O5
• Calculated formula: C31 H28 O5
• SMILES: O1C(CCc2c3O[C@@]4(OCCO[C@@]4(Oc3c3ccccc3c12)c1ccccc1)c1ccccc1)(C)C.O1C(CCc2c3O[C@]4(OCCO[C@]4(Oc3c3ccccc3c12)c1ccccc1)c1ccccc1)(C)C
• Title of publication: 3,3-Dimethyl-<i>cis</i>-9a,13a-diphenyl-2,3,9a,11,12,13a-hexahydro-1<i>H</i>-benzo[<i>h</i>][1,4]dioxino[2',3':5,6][1,4]dioxino[2,3-<i>f</i>]chromene
• Authors of publication: Bernardes, Bauer O.; Ferreira, Aurelio B. Buarque; Wardell, James L.; Wardell, Solange M. S. V.; Netto-Ferreira, José C.; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 9
• Pages of publication: o1487 - o1488
• a: 15.1335 ± 0.0006 Å
• b: 9.6048 ± 0.0002 Å
• c: 16.9739 ± 0.0006 Å
• α: 90°
• β: 97.384 ± 0.001°
• γ: 90°
• Cell volume: 2446.77 ± 0.14 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1007
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1385
• 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: Yes