Information card for entry 1553801

Structure parameters

• Formula: C22 H26 N4 O6
• Calculated formula: C22 H26 N4 O6
• SMILES: [C@]123[C@@](CC[C@H]1C(C)(C)C(=C2)OC(=O)C)(/C(=N/Nc1ccc(N(=O)=O)cc1N(=O)=O)CC3)C.[C@@]123[C@](CC[C@@H]1C(C)(C)C(=C2)OC(=O)C)(/C(=N/Nc1ccc(N(=O)=O)cc1N(=O)=O)CC3)C
• Title of publication: Gold(i)-catalyzed access to neomerane skeletons
• Authors of publication: Tugny, Coralie; Khaled, Omar; Derat, Etienne; Goddard, Jean-Philippe; Mouriès-Mansuy, Virginie; Fensterbank, Louis
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 10
• Pages of publication: 1906
• a: 15.8792 ± 0.0005 Å
• b: 7.383 ± 0.0003 Å
• c: 18.5839 ± 0.0007 Å
• α: 90°
• β: 94.011 ± 0.002°
• γ: 90°
• Cell volume: 2173.37 ± 0.14 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.063
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1208
• Weighted residual factors for all reflections included in the refinement: 0.1289
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No