Information card for entry 1562115

Structure parameters

• Formula: C18 H21.53 N3 O7 P
• Calculated formula: C18 H21.53 N3 O7 P
• Title of publication: Enantioselective Michael addition to vinyl phosphonates <i>via</i> hydrogen bond-enhanced halogen bond catalysis.
• Authors of publication: Kaasik, Mikk; Martõnova, Jevgenija; Erkman, Kristin; Metsala, Andrus; Järving, Ivar; Kanger, Tõnis
• Journal of publication: Chemical science
• Year of publication: 2021
• Journal volume: 12
• Journal issue: 21
• Pages of publication: 7561 - 7568
• a: 10.0914 ± 0.0001 Å
• b: 9.9851 ± 0.0001 Å
• c: 10.5204 ± 0.0001 Å
• α: 90°
• β: 92.72 ± 0.001°
• γ: 90°
• Cell volume: 1058.88 ± 0.018 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0351
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No