Information card for entry 4034136

Structure parameters

• Formula: C18 H29 O4 P
• Calculated formula: C18 H27 O4 P
• SMILES: [P@@]1(=O)(O[C@H]([C@@H](OCc2ccccc2)CC1)CCCCC)OCC.[P@]1(=O)(O[C@@H]([C@H](OCc2ccccc2)CC1)CCCCC)OCC
• Title of publication: Synthesis of Phostones via the Palladium-Catalyzed Ring Opening of Epoxy Vinyl Phosphonates.
• Authors of publication: Gnawali, Giri Raj; Rath, Nigam P.; Spilling, Christopher D.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 13
• Pages of publication: 8724 - 8730
• a: 19.6012 ± 0.0017 Å
• b: 10.1533 ± 0.001 Å
• c: 9.6226 ± 0.0007 Å
• α: 90°
• β: 91.135 ± 0.005°
• γ: 90°
• Cell volume: 1914.7 ± 0.3 ų
• Cell temperature: 199 ± 2 K
• Ambient diffraction temperature: 199 ± 2 K
• Number of distinct elements: 4
• 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: 0.1024
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1315
• Weighted residual factors for all reflections included in the refinement: 0.1565
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No