Information card for entry 4025179

Structure parameters

• Formula: C18 H25 N O4
• Calculated formula: C18 H25 N O4
• SMILES: COC(=O)[C@H]1CCC2=CC[C@H]3[C@@H]([C@@H]2C1)C(=O)N(C3=O)C(C)(C)C.COC(=O)[C@@H]1CCC2=CC[C@@H]3[C@H]([C@H]2C1)C(=O)N(C3=O)C(C)(C)C
• Title of publication: Practical Synthesis and Reactivity of [3]Dendralene
• Authors of publication: Tanya A. Bradford; Alan D. Payne; Anthony C. Willis; Michael N. Paddon-Row; Michael S. Sherburn
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 491 - 494
• a: 13.5262 ± 0.0002 Å
• b: 9.4585 ± 0.0001 Å
• c: 14.0927 ± 0.0002 Å
• α: 90°
• β: 114.902 ± 0.0009°
• γ: 90°
• Cell volume: 1635.36 ± 0.04 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0445
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for all reflections: 0.0965
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.0965
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9469
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No