Information card for entry 7213369

Structure parameters

• Chemical name: 3(S)-(Acetyl-amino)-8(R)-carboxy-azacane-2-one methy ester
• Formula: C11.5 H18.5 Cl1.5 N2 O4
• Calculated formula: C11.5 H18.5 Cl1.5 N2 O4
• Title of publication: Synthesis and conformational analysis of a type VIb β-turn mimetic based on an eight-membered lactam
• Authors of publication: Derrer, Sam; Davies, John E.; Holmes, Andrew B.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2000
• Journal issue: 17
• Pages of publication: 2957
• a: 7.955 ± 0.002 Å
• b: 18.21 ± 0.005 Å
• c: 10.141 ± 0.002 Å
• α: 90°
• β: 90.93 ± 0.02°
• γ: 90°
• Cell volume: 1468.8 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0588
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for all reflections: 0.1419
• Weighted residual factors for significantly intense reflections: 0.1344
• Goodness-of-fit parameter for all reflections: 1.039
• Goodness-of-fit parameter for significantly intense reflections: 1.055
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No