Information card for entry 4026089

Structure parameters

• Common name: none
• Chemical name: 1S(R), 2R(S), 5R(S), 14R(S), 15S(R), 16S(R), 17R(S), 26R(S)- 13,18-dioxatridecacyclo [14.10.2.1^8,11^.1^20,23^.0^2,15^.0^5,9^.0^5,14^.0^7,12^ .0^10,14^.0^17,21^.0^17,26^.0^19.24^.0^22,26^] triaconta-3,27-diene-6,25-dione
• Formula: C28 H24 O4
• Calculated formula: C28 H24 O4
• SMILES: O1[C@@]23[C@@H]4[C@H]5[C@]67O[C@@H]8[C@H]9C[C@H]%10[C@@H]8C(=O)[C@]7(C=C[C@H]5[C@H]([C@]53[C@H]3[C@@H]2[C@H]2[C@@H]1[C@H]([C@@H]3C2)C5=O)C=C4)[C@H]%10[C@@H]69.O1[C@]23[C@H]4[C@@H]5[C@@]67O[C@H]8[C@@H]9C[C@@H]%10[C@H]8C(=O)[C@@]7(C=C[C@@H]5[C@@H]([C@@]53[C@@H]3[C@H]2[C@@H]2[C@H]1[C@@H]([C@H]3C2)C5=O)C=C4)[C@@H]%10[C@H]69
• Title of publication: Double-Tandem [4π+2π].[2π+2π].[4π+2π].[2π+2π] Synthetic Sequence with Photoprotolytic Oxametathesis and Photoepoxidation in the Chromone Series
• Authors of publication: Roman A. Valiulin; Teresa M. Arisco; Andrei G. Kutateladze
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 1319 - 1332
• a: 11.7534 ± 0.0003 Å
• b: 13.2715 ± 0.0003 Å
• c: 13.3406 ± 0.0003 Å
• α: 90°
• β: 105.693 ± 0.001°
• γ: 90°
• Cell volume: 2003.37 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0698
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1477
• Weighted residual factors for all reflections included in the refinement: 0.165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No