Information card for entry 1507360

Structure parameters

• Formula: C30 H35 N O4
• Calculated formula: C30 H35 N O4
• SMILES: O(N1C(=O)c2c(C1=O)cccc2)[C@@H](CCCCC)/C=C/[C@H]1[C@@H](OC[C@@H]1CC=C)Cc1ccccc1.O(N1C(=O)c2c(C1=O)cccc2)[C@H](CCCCC)/C=C/[C@@H]1[C@H](OC[C@H]1CC=C)Cc1ccccc1
• Title of publication: Controlling mode selectivity in palladium-catalyzed bisdiene carbocyclizations: optimizing for cyclization-trapping over cycloisomerization.
• Authors of publication: Takacs, James M.; Schroeder, Scott D.; Han, Jianxin; Gifford, Meg; Jiang, Xun-Tian; Saleh, Twana; Vayalakkada, Suresh; Yap, Amy H.
• Journal of publication: Organic letters
• Year of publication: 2003
• Journal volume: 5
• Journal issue: 20
• Pages of publication: 3595 - 3598
• a: 18.781 ± 0.0017 Å
• b: 8.421 ± 0.0008 Å
• c: 16.8221 ± 0.0016 Å
• α: 90°
• β: 98.135 ± 0.002°
• γ: 90°
• Cell volume: 2633.7 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0558
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 0.872
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No