Information card for entry 4026075

Structure parameters

• Common name: none
• Chemical name: 1R(S), 2S(R), 11S(R), 12R(S), 16R(S)- 16-benzoyl-9-cyano-3-oxaheptacyclo [10.2.2.1^2,5^.1^8,11^.0^2,11^.0^4,9^.0^17,18^] octadec-13-ene-10-one
• Formula: C25 H21 N O3
• Calculated formula: C25 H21 N O3
• SMILES: O=C(c1ccccc1)[C@H]1C[C@H]2C=C[C@@H]1[C@@]13[C@]42O[C@H]2[C@@H]5CC[C@@H]([C@H]1[C@H]45)[C@@]2(C#N)C3=O.O=C(c1ccccc1)[C@@H]1C[C@@H]2C=C[C@H]1[C@]13[C@@H]4[C@H]5CC[C@@H]6[C@@H](O[C@]23[C@H]46)[C@@]5(C#N)C1=O
• 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: 14.9807 ± 0.001 Å
• b: 16.1595 ± 0.0011 Å
• c: 15.3173 ± 0.001 Å
• α: 90°
• β: 101.509 ± 0.004°
• γ: 90°
• Cell volume: 3633.5 ± 0.4 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: 0.0685
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1229
• Weighted residual factors for all reflections included in the refinement: 0.1419
• 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: No