Information card for entry 4022931

Structure parameters

• Formula: C42 H42 N2 O2 P2
• Calculated formula: C42 H42 N2 O2 P2
• SMILES: c1(ccccc1)[C@H]1N([P@@](=O)(c2ccccc2)[C@H]2[C@@H]1C=CC=C2)CCCCN1[P@](=O)(c2ccccc2)[C@H]2C=CC=C[C@H]2[C@@H]1c1ccccc1
• Title of publication: Double Dearomatization of Bis(diphenylphosphinamides) through Anionic Cyclization. A Facile Route of Accessing Multifunctional Systems with Antitumor Properties
• Authors of publication: Gloria Ruiz-Gómez; María José Iglesias; Manuel Serrano-Ruiz; Santiago García-Granda; Andrés Francesch; Fernando López-Ortiz; Carmen Cuevas
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 3790 - 3799
• a: 9.546 ± 0.001 Å
• b: 14.9535 ± 0.0016 Å
• c: 12.3925 ± 0.0012 Å
• α: 90°
• β: 100.319 ± 0.002°
• γ: 90°
• Cell volume: 1740.4 ± 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: 0.1372
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.0735
• Weighted residual factors for all reflections included in the refinement: 0.0928
• Goodness-of-fit parameter for all reflections included in the refinement: 0.804
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No