Information card for entry 4024957

Structure parameters

• Common name: Compound JB236
• Formula: C20 H31 N3 O4
• Calculated formula: C40 H44 N6 O8
• Title of publication: Further Evidence for 2-Alkyl-2-carboxyazetidines as γ-Turn Inducers
• Authors of publication: José Luis Baeza; Guillermo Gerona-Navarro; Kevin Thompson; M. Jesús Pérez de Vega; Lourdes Infantes; M. Teresa García-López; Rosario González-Muñiz; Mercedes Martín-Martínez
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 8203 - 8211
• a: 12.022 ± 0.002 Å
• b: 9.727 ± 0.002 Å
• c: 18.519 ± 0.002 Å
• α: 90°
• β: 96.59 ± 0.01°
• γ: 90°
• Cell volume: 2151.3 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0642
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1532
• Weighted residual factors for all reflections included in the refinement: 0.1586
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No