Information card for entry 1503605

Structure parameters

• Formula: C14 H23 N O4
• Calculated formula: C14 H23 N O4
• SMILES: O(C(C)(C)C)C(=O)NC12[C@H](CC(CC1)CC2)C(=O)O
• Title of publication: (S)-ABOC: A Rigid Bicyclic β-Amino Acid as Turn Inducer.
• Authors of publication: André, Christophe; Legrand, Baptiste; Deng, Cheng; Didierjean, Claude; Pickaert, Guillaume; Martinez, Jean; Averlant-Petit, Marie Christine; Amblard, Muriel; Calmes, Monique
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 4
• Pages of publication: 960 - 963
• a: 9.815 ± 0.001 Å
• b: 11.972 ± 0.001 Å
• c: 24.772 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2910.8 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0956
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No