Information card for entry 7106348

Structure parameters

• Formula: C20 H23 Cl N O5 P
• Calculated formula: C20 H23 Cl N O5 P
• SMILES: Clc1cc2[C@@H]3C(=C4[C@@H](N(OC3=O)c2cc1)CCCC4)P1(=O)OCC(CO1)(C)C.Clc1cc2[C@H]3C(=C4[C@H](N(OC3=O)c2cc1)CCCC4)P1(=O)OCC(CO1)(C)C
• Title of publication: To stay as allene or go further? Synthesis of novel phosphono-heterocycles and polycyclics via propargyl alcohols
• Authors of publication: Venu Srinivas; K. V. Sajna; K. C. Kumara Swamy
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 5629
• a: 10.733 ± 0.004 Å
• b: 9.887 ± 0.003 Å
• c: 19.893 ± 0.012 Å
• α: 90°
• β: 109.33 ± 0.04°
• γ: 90°
• Cell volume: 1992 ± 1.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.1376
• Residual factor for significantly intense reflections: 0.0719
• Weighted residual factors for significantly intense reflections: 0.1616
• Weighted residual factors for all reflections included in the refinement: 0.1864
• Goodness-of-fit parameter for all reflections included in the refinement: 0.853
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No