Information card for entry 4026083

Structure parameters

• Common name: none
• Chemical name: 1S(R), 8S(R), 9R(S), 12R(S), 13R(S)- 15-cyano-13-(1,3-dioxolan-2-yl)-11-phenyl-17-oxaheptacyclo [6.5.4.1^9,12^.0^1,8^.0^2,7^.0^3,15^.0^6,16^] octadec-10-ene-14-one
• Formula: C27 H25 N O4
• Calculated formula: C27 H25 N O4
• SMILES: N#C[C@]12C(=O)[C@]34[C@H]([C@H]5C(=C[C@@H]([C@@]63O[C@H]1[C@@H]1CC[C@H]2[C@H]4[C@H]61)C5)c1ccccc1)C1OCCO1.N#C[C@@]12C(=O)[C@@]34[C@@H]([C@@H]5C(=C[C@H]([C@]63O[C@@H]1[C@H]1CC[C@@H]2[C@@H]4[C@@H]61)C5)c1ccccc1)C1OCCO1
• 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: 9.8224 ± 0.0002 Å
• b: 14.3488 ± 0.0003 Å
• c: 15.5494 ± 0.0003 Å
• α: 90°
• β: 106.005 ± 0.001°
• γ: 90°
• Cell volume: 2106.58 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0537
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1651
• Weighted residual factors for all reflections included in the refinement: 0.1926
• Goodness-of-fit parameter for all reflections included in the refinement: 0.752
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No