Information card for entry 4116593

Structure parameters

• Formula: C14 H21 N O5
• Calculated formula: C14 H21 N O5
• SMILES: O1C(=O)[C@@H](CC=CC[C@H](C(=O)N[C@@H](C1)C(=O)OC)C)C
• 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: 11.715 ± 0.003 Å
• b: 4.965 ± 0.001 Å
• c: 12.921 ± 0.004 Å
• α: 90°
• β: 96.798 ± 0.005°
• γ: 90°
• Cell volume: 746.3 ± 0.3 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1135
• Residual factor for significantly intense reflections: 0.0736
• Weighted residual factors for significantly intense reflections: 0.1834
• Weighted residual factors for all reflections included in the refinement: 0.212
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No