Information card for entry 7135521

Structure parameters

• Formula: C21 H23 N O5
• Calculated formula: C21 H23 N O5
• Title of publication: Mechanochemical one-pot Barbier/Simmons-Smith reaction <i>via</i> sequential zinc activation.
• Authors of publication: Alharthi, Asma A.; Kariuki, Benson M.; Morrill, Louis C.; Browne, Duncan L.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2026
• Journal volume: 62
• Journal issue: 6
• Pages of publication: 1864 - 1868
• a: 37.342 ± 0.003 Å
• b: 6.4577 ± 0.0006 Å
• c: 15.8102 ± 0.0009 Å
• α: 90°
• β: 95.294 ± 0.006°
• γ: 90°
• Cell volume: 3796.3 ± 0.5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1524
• Residual factor for significantly intense reflections: 0.0817
• Weighted residual factors for significantly intense reflections: 0.2045
• Weighted residual factors for all reflections included in the refinement: 0.2358
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No