Information card for entry 7107491

Structure parameters

• Formula: C15 H18 Cl N O5
• Calculated formula: C15 H18 Cl N O5
• SMILES: Clc1ccc(cc1)[C@H]([NH3+])C.O=C1O[C@@H]2OC[C@H]([C@@H]2C1)C(=O)[O-]
• Title of publication: Enantioselective Synthesis of (-)-Paeonilide
• Authors of publication: Klaus Harrar; Oliver Reiser
• Journal of publication: Chem. Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 3457
• a: 6.6331 ± 0.0004 Å
• b: 15.38 ± 0.001 Å
• c: 15.6364 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1595.18 ± 0.17 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0868
• Residual factor for significantly intense reflections: 0.0738
• Weighted residual factors for significantly intense reflections: 0.2097
• Weighted residual factors for all reflections included in the refinement: 0.2274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No