Information card for entry 4029553

Structure parameters

• Formula: C27 H31 N O5
• Calculated formula: C27 H31 N O5
• SMILES: O=C(OC)[C@@H](NC(=O)OCc1ccccc1)[C@@H]1[C@H]([C@@H]1C1CCCCC1)C(=O)c1ccccc1.O=C(OC)[C@H](NC(=O)OCc1ccccc1)[C@H]1[C@@H]([C@H]1C1CCCCC1)C(=O)c1ccccc1
• Title of publication: A concise route to beta-Cyclopropyl amino acids utilizing 1,2-dioxines and stabilized phosphonate nucleophiles.
• Authors of publication: Avery, Thomas D.; Greatrex, Ben W.; Pedersen, Daniel Sejer; Taylor, Dennis K.; Tiekink, Edward R. T.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2008
• Journal volume: 73
• Journal issue: 7
• Pages of publication: 2633 - 2640
• a: 13.2687 ± 0.0019 Å
• b: 5.3827 ± 0.0008 Å
• c: 31.512 ± 0.005 Å
• α: 90°
• β: 99.945 ± 0.009°
• γ: 90°
• Cell volume: 2216.8 ± 0.6 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 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: 0.169
• Residual factor for significantly intense reflections: 0.152
• Weighted residual factors for significantly intense reflections: 0.254
• Weighted residual factors for all reflections included in the refinement: 0.26
• Goodness-of-fit parameter for all reflections included in the refinement: 1.42
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No