Information card for entry 1503606

Structure parameters

• Formula: C32 H42 N4 O5
• Calculated formula: C32 H42 N4 O5
• SMILES: O(Cc1ccccc1)C(=O)N[C@@H](C)C(=O)NC12CCC(C[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(C)C)CC2
• 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: 10.7803 ± 0.0004 Å
• b: 9.3194 ± 0.0004 Å
• c: 15.7897 ± 0.0006 Å
• α: 90°
• β: 107.214 ± 0.003°
• γ: 90°
• Cell volume: 1515.27 ± 0.11 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0465
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.0954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No