Information card for entry 4508824

Structure parameters

• Common name: hy31592
• Formula: C13 H18 N O3 P
• Calculated formula: C13 H18 N O3 P
• SMILES: [P@@]1(=O)([C@@H](NC(=O)[C@@H](O1)C)C(C)C)c1ccccc1
• Title of publication: WhenZ‘ = 2 Is Better thanZ‘ = 1Supramolecular Centrosymmetric Hydrogen-Bonded Dimers in Chiral Systems
• Authors of publication: Anderson, Kirsty M.; Afarinkia, Kamyar; Yu, Hiu-wan; Goeta, Andrés E.; Steed, Jonathan W.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2006
• Journal volume: 6
• Journal issue: 9
• Pages of publication: 2109
• a: 6.0547 ± 0.0003 Å
• b: 12.5714 ± 0.0007 Å
• c: 17.5919 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1339.03 ± 0.13 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.0354
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0777
• Weighted residual factors for all reflections included in the refinement: 0.0797
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No