Information card for entry 7217880

Structure parameters

• Formula: C26 H27 Br N O3 P
• Calculated formula: C26 H27 Br N O3 P
• SMILES: Brc1c([C@H](P(=O)(c2ccccc2)c2ccccc2)N2[C@@H](CCC2)C(=O)OCC)cccc1.Brc1c([C@@H](P(=O)(c2ccccc2)c2ccccc2)N2[C@H](CCC2)C(=O)OCC)cccc1
• Title of publication: Catalyst-free three-component reaction to synthesize chiral α-amino phosphine oxides
• Authors of publication: Li, Xi-An; Li, Jia-Yuan; Yang, Bin; Yang, Shang-Dong
• Journal of publication: RSC Adv.
• Year of publication: 2014
• Journal volume: 4
• Journal issue: 75
• Pages of publication: 39920
• a: 9.4832 ± 0.0013 Å
• b: 11.2471 ± 0.0013 Å
• c: 12.8517 ± 0.0011 Å
• α: 104.059 ± 0.009°
• β: 109.087 ± 0.01°
• γ: 97.056 ± 0.01°
• Cell volume: 1225.6 ± 0.3 ų
• Cell temperature: 293.66 ± 0.1 K
• Ambient diffraction temperature: 293.66 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0848
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.1324
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No