Information card for entry 7150784

Structure parameters

• Formula: C9 H17 N O4
• Calculated formula: C9 H17 N O4
• SMILES: OC(CN(C(=O)C)CC=C)(CO)CO
• Title of publication: Towards a chemo-enzymatic method for the asymmetric synthesis of β-amino tertiary alcohols
• Authors of publication: March-Cortijos, Andrea; Snape, Timothy J.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2009
• Journal volume: 7
• Journal issue: 24
• Pages of publication: 5163 - 5165
• a: 9.763 ± 0.006 Å
• b: 14.702 ± 0.01 Å
• c: 7.816 ± 0.005 Å
• α: 90°
• β: 108.886 ± 0.01°
• γ: 90°
• Cell volume: 1061.5 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2039
• Residual factor for significantly intense reflections: 0.1069
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.1379
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No