Information card for entry 4029314

Structure parameters

• Formula: C12 H14 N2 O7
• Calculated formula: C12 H14 N2 O7
• SMILES: [NH2+]1[C@@H](C[C@@H](OC(=O)c2ccc(N(=O)=O)cc2)C1)C(=O)[O-].O
• Title of publication: (2S,4R)-4-Hydroxyproline(4-nitrobenzoate): Strong Induction of Stereoelectronic Effects via a Readily Synthesized Proline Derivative. Crystallographic Observation of a Correlation between Torsion Angle and Bond Length in a Hyperconjugative Interaction.
• Authors of publication: Pandey, Anil K.; Yap, Glenn P. A.; Zondlo, Neal J.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 9
• Pages of publication: 4174 - 4179
• a: 12.8822 ± 0.0017 Å
• b: 9.5928 ± 0.0013 Å
• c: 22.444 ± 0.003 Å
• α: 90°
• β: 103.587 ± 0.002°
• γ: 90°
• Cell volume: 2695.9 ± 0.6 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0712
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.1039
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No