Information card for entry 1504840

Structure parameters

• Formula: C29 H31 N2 O2.5 P
• Calculated formula: C29 H31 N2 O2.5 P
• SMILES: O.[P@]1(=O)(N(C)[C@H](c2ccccc2)[C@H]2C=CC=C[C@@]12[C@@H](O)c1ccccc1)N(Cc1ccccc1)C.[P@@]1(=O)(N(C)[C@@H](c2ccccc2)[C@@H]2C=CC=C[C@]12[C@H](O)c1ccccc1)N(Cc1ccccc1)C
• 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: 7.249 ± 0.0005 Å
• b: 10.8247 ± 0.0008 Å
• c: 16.9512 ± 0.0011 Å
• α: 83.225 ± 0.002°
• β: 89.079 ± 0.002°
• γ: 79.998 ± 0.001°
• Cell volume: 1300.75 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0994
• Residual factor for significantly intense reflections: 0.081
• Weighted residual factors for significantly intense reflections: 0.2015
• Weighted residual factors for all reflections included in the refinement: 0.217
• Goodness-of-fit parameter for all reflections included in the refinement: 1.264
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No