Information card for entry 7050808

Structure parameters

• Formula: C9 H11 O5 P
• Calculated formula: C9 H11 O5 P
• SMILES: P(=O)(O)(O)[C@H](CC(=O)O)c1ccccc1
• Title of publication: Synthetic and structural chemistry of enantiomerically pure 1-phenyl-2-carboxyethylphosphonic acid and its derivativesElectronic supplementary information (ESI) available: Tables S1‒6. See http://www.rsc.org/suppdata/nj/b1/b111244a/
• Authors of publication: Gardner, Stuart; Motevalli, Majid; Shastri, Kirtida; Sullivan, Alice C.; Wyatt, Peter B.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2002
• Journal volume: 26
• Journal issue: 4
• Pages of publication: 433
• a: 5.671 ± 0.001 Å
• b: 12.779 ± 0.002 Å
• c: 14.064 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1019.2 ± 0.3 ų
• Cell temperature: 393 ± 2 K
• Ambient diffraction temperature: 393 ± 2 K
• Number of distinct elements: 4
• 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: 0.1085
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1342
• Weighted residual factors for all reflections included in the refinement: 0.1567
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No