Information card for entry 1553977

Structure parameters

• Formula: C34 H28 N O6 P S
• Calculated formula: C34 H28 N O6 P S
• SMILES: P(=O)(Oc1ccccc1)(Oc1ccccc1)[C@H](c1oc2ccccc2c1NS(=O)(=O)c1ccc(cc1)C)c1ccccc1
• Title of publication: Synthesis of chiral γ-aminophosphonates through the organocatalytic hydrophosphonylation of azadienes with phosphites
• Authors of publication: Gu, Zheng; Zhou, Ji; Jiang, Guo-Fang; Zhou, Yong-Gui
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 7
• Pages of publication: 1148
• a: 11.9446 ± 0.0012 Å
• b: 13.7058 ± 0.0014 Å
• c: 19.238 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3149.5 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0462
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0789
• Weighted residual factors for all reflections included in the refinement: 0.0874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No