Information card for entry 2212856

Structure parameters

• Chemical name: 2-Benzylamino-5,5-dimethyl-4-phenyl-1,3,2-dioxaphosphinane-2-thione
• Formula: C18 H22 N O2 P S
• Calculated formula: C18 H22 N O2 P S
• SMILES: [P@]1(=S)(NCc2ccccc2)O[C@H](c2ccccc2)C(CO1)(C)C
• Title of publication: 2-Benzylamino-5,5-dimethyl-4-phenyl-1,3,2-dioxaphosphinane-2-thione
• Authors of publication: Jin-Song Chu; Shi-Guan Wan; Yan Yu; Chang Liu; Xing-Yu Yang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 4
• Pages of publication: o1540 - o1541
• a: 6.6955 ± 0.0006 Å
• b: 15.2156 ± 0.0013 Å
• c: 17.7423 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1807.5 ± 0.3 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 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: 0.0856
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.1163
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes