Information card for entry 1504842

Structure parameters

• Formula: C26 H27 N2 O P
• Calculated formula: C26 H27 N2 O P
• SMILES: [P@]1(=O)(N([C@H](c2ccccc2)[C@H]2[C@H]1c1ccccc1C=C2)C)N(C)Cc1ccccc1.[P@@]1(=O)(N([C@@H](c2ccccc2)[C@@H]2[C@@H]1c1ccccc1C=C2)C)N(C)Cc1ccccc1
• Title of publication: Dearomatizing anionic cyclization of phosphonamides. A route to phosphonic acid derivatives with antitumor properties.
• Authors of publication: Ruiz-Gómez, Gloria; Francesch, Andrés; Iglesias, María José; López-Ortiz, Fernando; Cuevas, Carmen; Serrano-Ruiz, Manuel
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 18
• Pages of publication: 3981 - 3984
• a: 16.5336 ± 0.0013 Å
• b: 6.9286 ± 0.0005 Å
• c: 18.8474 ± 0.0014 Å
• α: 90°
• β: 93.033 ± 0.002°
• γ: 90°
• Cell volume: 2156 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0628
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.0713
• Weighted residual factors for all reflections included in the refinement: 0.0763
• Goodness-of-fit parameter for all reflections included in the refinement: 0.895
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No