Information card for entry 7150785

Structure parameters

• Formula: C9 H15 N O4
• Calculated formula: C9 H15 N O4
• SMILES: OCC(O)(CO)CN(CC#C)C(=O)C
• 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: 9.2759 ± 0.0013 Å
• b: 14.318 ± 0.002 Å
• c: 7.9435 ± 0.0011 Å
• α: 90°
• β: 110.024 ± 0.003°
• γ: 90°
• Cell volume: 991.2 ± 0.2 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: 0.0772
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.0718
• Weighted residual factors for all reflections included in the refinement: 0.0787
• Goodness-of-fit parameter for all reflections included in the refinement: 0.881
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No