Information card for entry 4116589

Structure parameters

• Formula: C14 H21 N O3
• Calculated formula: C14 H21 N O3
• SMILES: O1C(=O)CCC=CCCC(=O)N[C@H]2[C@H]1CCCC2.O1C(=O)CCC=CCCC(=O)N[C@@H]2[C@@H]1CCCC2
• Title of publication: A Strategy for Macrocyclic Ring Closure and Functionalization Aimed toward Split-Pool Syntheses
• Authors of publication: Daesung Lee; Jason K. Sello; Stuart L. Schreiber
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1999
• Journal volume: 121
• Pages of publication: 10648 - 10649
• a: 16.277 ± 0.002 Å
• b: 30.993 ± 0.004 Å
• c: 10.906 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5501.8 ± 1.1 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 4
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.1056
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.0581
• Weighted residual factors for all reflections included in the refinement: 0.0641
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No