Information card for entry 4115550

Structure parameters

• Chemical name: 8,8-Di(methoxymethyl)-2,5,10,10-tetramethyltricyclo[4.3.2.0]undeca-1(6)-ene -3,4-dicarboximide
• Formula: C21 H31 N O4
• Calculated formula: C21 H31 N O4
• SMILES: O=C1NC(=O)[C@@H]2[C@H]1[C@@]1(C3=C(CC(C3)(COC)COC)[C@]2(CC1(C)C)C)C.O=C1NC(=O)[C@H]2[C@@H]1[C@]1(C3=C(CC(C3)(COC)COC)[C@@]2(CC1(C)C)C)C
• Title of publication: Novel [2 + 2 + 2] Annulation of 1,6-Diynes Mediated by Methallylchromate or Methallylmagnesium Chloride under CrCl3 Catalysis
• Authors of publication: Toshihiro Nishikawa; Hirotada Kakiya; Hiroshi Shinokubo; Koichiro Oshima
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2001
• Journal volume: 123
• Pages of publication: 4629 - 4630
• a: 8.774 ± 0.002 Å
• b: 11.073 ± 0.003 Å
• c: 11.469 ± 0.003 Å
• α: 72.3 ± 0.003°
• β: 68.293 ± 0.003°
• γ: 71.564 ± 0.003°
• Cell volume: 959.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0475
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1146
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No