Information card for entry 4118942

Structure parameters

• Formula: C25 H30 N O2 P
• Calculated formula: C25 H30 N O2 P
• SMILES: P12(NC(=O)c3c2cccc3)(O[C@]2([C@H]1C)C[C@H]1CC[C@@]2(C1(C)C)C)c1ccccc1.P12(NC(=O)c3c2cccc3)(O[C@@]2([C@@H]1C)C[C@@H]1CC[C@]2(C1(C)C)C)c1ccccc1
• Title of publication: Mechanisms of Stereomutation and Thermolysis of Spiro-1,2-oxaphosphetanes: New Insights into the Second Step of the Wittig Reaction
• Authors of publication: Jesús García López; Antonio Morán Ramallal; Javier González; Laura Roces; Santiago García-Granda; María José Iglesias; Pascual Oña-Burgos; Fernando López Ortiz
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 19504 - 19507
• a: 12.427 ± 0.004 Å
• b: 11.154 ± 0.004 Å
• c: 15.751 ± 0.005 Å
• α: 90°
• β: 105.241 ± 0.009°
• γ: 90°
• Cell volume: 2106.5 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.135
• Residual factor for significantly intense reflections: 0.078
• Weighted residual factors for significantly intense reflections: 0.1414
• Weighted residual factors for all reflections included in the refinement: 0.1623
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No