Information card for entry 7153267

Structure parameters

• Formula: C12 H17 Cl N O2 P
• Calculated formula: C12 H17 Cl N O2 P
• SMILES: Clc1cc([P@]2(=O)OCC(N[C@H]2C)(C)C)ccc1.Clc1cc([P@@]2(=O)OCC(N[C@@H]2C)(C)C)ccc1
• Title of publication: Drug discovery: phosphinolactone, in vivo bioisostere of the lactol group.
• Authors of publication: Volle, Jean-Noël; Filippini, Damien; Krawczy, Bartlomiej; Kaloyanov, Nikolay; Van der Lee, Arie; Maurice, Tangui; Pirat, Jean-Luc; Virieux, David
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2010
• Journal volume: 8
• Journal issue: 6
• Pages of publication: 1438 - 1444
• a: 13.4738 ± 0.0006 Å
• b: 8.3372 ± 0.0004 Å
• c: 12.4129 ± 0.0006 Å
• α: 90°
• β: 92.615 ± 0.004°
• γ: 90°
• Cell volume: 1392.94 ± 0.11 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0715
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for all reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.0465
• Weighted residual factors for all reflections included in the refinement: 0.0465
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0943
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No