Information card for entry 4026082

Structure parameters

• Common name: none
• Chemical name: 1S(R), 8S(R), 9R(S), 12R(S), 13R(S)- 15-cyano-13-dimethoxymethyl-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 H27 N O4
• Calculated formula: C27 H27 N O4
• SMILES: O=C1[C@@]23[C@H]([C@H]4C(=C[C@H](C4)[C@@]43O[C@@H]3[C@@]1(C#N)[C@@H]1[C@H]2[C@H]4[C@H]3CC1)c1ccccc1)C(OC)OC.O=C1[C@]23[C@@H]([C@@H]4C(=C[C@@H](C4)[C@]43O[C@H]3[C@]1(C#N)[C@H]1[C@@H]2[C@@H]4[C@@H]3CC1)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: 8.8327 ± 0.0017 Å
• b: 36.546 ± 0.008 Å
• c: 6.7047 ± 0.0013 Å
• α: 90°
• β: 96.053 ± 0.004°
• γ: 90°
• Cell volume: 2152.2 ± 0.8 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: 0.0819
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1271
• Weighted residual factors for all reflections included in the refinement: 0.1492
• Goodness-of-fit parameter for all reflections included in the refinement: 0.795
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No