Information card for entry 4026086

Structure parameters

• Common name: none
• Chemical name: 1S(R), 2R(S), 11S(R), 12R(S), 13S(R), 14S(R), 16S(R)- 9-cyano-12-dimethoxymethyl-14-phenyl-3,15-dioxaoctacyclo [11.3.1.1^2,5^.1^8,11^.0^2,11^.0^4,9^.0^14,16^.0^18,19^] nonadec-10-one
• Formula: C27 H27 N O5
• Calculated formula: C27 H27 N O5
• SMILES: O1[C@@H]2[C@]3(C#N)C(=O)[C@@]45[C@H]([C@H]6[C@@]7(O[C@@H]7[C@H](C6)[C@]15[C@@H]1[C@H]2CC[C@H]3[C@H]41)c1ccccc1)C(OC)OC.O1[C@H]2[C@@]3(C#N)C(=O)[C@]45[C@@H]([C@@H]6[C@]7(O[C@H]7[C@@H](C6)[C@@]15[C@H]1[C@@H]2CC[C@@H]3[C@@H]41)c1ccccc1)C(OC)OC
• 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: 18.8598 ± 0.0005 Å
• b: 8.965 ± 0.0002 Å
• c: 13.2521 ± 0.0003 Å
• α: 90°
• β: 105.375 ± 0.001°
• γ: 90°
• Cell volume: 2160.45 ± 0.09 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0607
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1286
• Weighted residual factors for all reflections included in the refinement: 0.138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No