Information card for entry 4029548

Structure parameters

• Formula: C12 H14 Cl N O4
• Calculated formula: C12 H14 Cl N O4
• SMILES: [Cl-].O=C(O)[C@H]([NH3+])[C@H]1[C@@H]([C@H]1c1ccccc1)C(=O)O.[Cl-].O=C(O)[C@@H]([NH3+])[C@@H]1[C@H]([C@@H]1c1ccccc1)C(=O)O
• 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: 9.9985 ± 0.0013 Å
• b: 7.1946 ± 0.0009 Å
• c: 17.939 ± 0.003 Å
• α: 90°
• β: 94.453 ± 0.004°
• γ: 90°
• Cell volume: 1286.6 ± 0.3 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 K
• Number of distinct elements: 5
• 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: 0.037
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No