Information card for entry 2101913

Structure parameters

• Formula: C11 H15 O4 P
• Calculated formula: C11 H15 O4 P
• SMILES: P(=O)(OC)(OC)[C@H](O)/C=C/c1ccccc1
• Title of publication: Application of Wallach's Rule in a Comparison of the X-ray Crystal Structures of the Racemate and the (<i>S</i>) Enantiomer of (1-Hydroxy-3-phenyl-2-propenyl) Dimethylphosphonate
• Authors of publication: Blazis, Vincent J.; Koeller, Kevin J.; Rath, Nigam P.; Spilling, Christopher D.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 5
• Pages of publication: 838 - 842
• a: 7.36 Å
• b: 8.344 ± 0.0001 Å
• c: 20.4292 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1254.59 ± 0.02 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.046
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for all reflections: 0.107
• Weighted residual factors for significantly intense reflections: 0.103
• Goodness-of-fit parameter for all reflections: 1.04
• Goodness-of-fit parameter for significantly intense reflections: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No