Information card for entry 4116597

Structure parameters

• Formula: C16 H18 N O3
• Calculated formula: C16 H18 N O3
• SMILES: O1CCCC=CCCC(=O)N[C@H](C1=O)c1ccccc1
• 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: 5.1736 ± 0.0002 Å
• b: 12.1557 ± 0.0006 Å
• c: 22.513 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1415.81 ± 0.11 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0936
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.0782
• Weighted residual factors for all reflections included in the refinement: 0.0841
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No