Information card for entry 2205878

Structure parameters

• Chemical name: 33,5,9,12-Tetra-tert-butyl-10,14-dicyclohexyl-2,8- dioxatetracyclo[5.4.0.2^1,9^.1^3,7^]tetradeca-4,12-diene-6,11-dione
• Formula: C40 H62 O4
• Calculated formula: C40 H62 O4
• SMILES: [C@]123O[C@@]4(C=C(C(=O)[C@@]1(O[C@@]([C@@H](C2=O)C1CCCCC1)(C=C3C(C)(C)C)C(C)(C)C)[C@H]4C1CCCCC1)C(C)(C)C)C(C)(C)C.[C@@]123O[C@]4(C=C(C(=O)[C@]1(O[C@]([C@H](C2=O)C1CCCCC1)(C=C3C(C)(C)C)C(C)(C)C)[C@@H]4C1CCCCC1)C(C)(C)C)C(C)(C)C
• Title of publication: 3,5,9,12-Tetra-<i>tert</i>-butyl-10,14-dicyclohexyl-2,8-dioxatetracyclo[5.4.0.2^1,9^.1^3,7^]tetradeca-4,12-diene-6,11-dione
• Authors of publication: Meindl, Kathrin; Maslovskaya, Lidiya A.; Noltemeyer, Mathias; Savchenko, Andrei I.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: o1950 - o1952
• a: 10.006 ± 0.002 Å
• b: 10.801 ± 0.002 Å
• c: 17.705 ± 0.004 Å
• α: 89.63 ± 0.03°
• β: 83.97 ± 0.03°
• γ: 69.75 ± 0.03°
• Cell volume: 1784.3 ± 0.7 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0666
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1293
• Weighted residual factors for all reflections included in the refinement: 0.1428
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes