Information card for entry 7154073

Structure parameters

• Formula: C22.5 H21 Br Cl N2 O2 P
• Calculated formula: C22.5 H21 Br Cl N2 O2 P
• SMILES: Brc1c([C@H](N2NC(=O)CC2)P(=O)(c2ccccc2)c2ccccc2)cccc1.ClCCl
• Title of publication: Highly enantioselective phosphination and hydrophosphonylation of azomethine imines: using chiral squaramide as a hydrogen bonding organocatalyst.
• Authors of publication: Kong, Ling-Pei; Li, Nai-Kai; Zhang, Shao-Yun; Chen, Xiang; Zhao, Min; Zhang, Ya-Fei; Wang, Xing-Wang
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 43
• Pages of publication: 8656 - 8670
• a: 8.671 ± 0.003 Å
• b: 15.948 ± 0.006 Å
• c: 15.692 ± 0.006 Å
• α: 90°
• β: 94.15 ± 0.007°
• γ: 90°
• Cell volume: 2164.3 ± 1.4 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0812
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.1762
• Weighted residual factors for all reflections included in the refinement: 0.1936
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No