Information card for entry 1569840

Structure parameters

• Formula: C21 H35 Cl N O2 P
• Calculated formula: C21 H35 Cl N O2 P
• SMILES: [Cl-].[P+](CCCC)(CCCC)([C@@H]1Oc2c(N(C1=O)C)cccc2)CCCC
• Title of publication: Biomimetic design of an α-ketoacylphosphonium-based light-activated oxygenation auxiliary.
• Authors of publication: Oya, Ryoto; Ota, Kenji; Fuki, Masaaki; Kobori, Yasuhiro; Higashi, Masahiro; Nagao, Kazunori; Ohmiya, Hirohisa
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 38
• Pages of publication: 10488 - 10493
• a: 9.5728 ± 0.0006 Å
• b: 12.9468 ± 0.0009 Å
• c: 18.7278 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2321.1 ± 0.3 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.0586
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1299
• Weighted residual factors for all reflections included in the refinement: 0.135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No