Information card for entry 4101437

Structure parameters

• Formula: C20 H25 N O3
• Calculated formula: C20 H25 N O3
• SMILES: O=C1N(C(=O)[C@H]2[C@@H]1[C@H]1C3=C(C(=O)CCC3)[C@@H]2[C@H]2[C@@H]1C(C2)(C)C)CC.O=C1N(C(=O)[C@@H]2[C@H]1[C@@H]1C3=C(C(=O)CCC3)[C@H]2[C@@H]2[C@H]1C(C2)(C)C)CC
• Title of publication: Sequential rearrangement of 1,2,4Z,7-tetraenes involving [1,5]-hydrogen migration and electrocyclization: an efficient synthesis of eight-membered cyclic compounds.
• Authors of publication: Ma, Shengming; Gu, Zhenhua
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Journal issue: 15
• Pages of publication: 4942 - 4943
• a: 13.6546 ± 0.001 Å
• b: 12.7382 ± 0.0009 Å
• c: 19.7605 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3437 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0727
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.136
• Weighted residual factors for all reflections included in the refinement: 0.1464
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No