Information card for entry 1568414

Structure parameters

• Formula: C16 H15 N O3
• Calculated formula: C16 H15 N O3
• Title of publication: Synthesis of functionalised isochromans: epoxides as aldehyde surrogates in hexafluoroisopropanol
• Authors of publication: Muller, Cyprien; Horký, Filip; Vayer, Marie; Golushko, Andrei; Lebœuf, David; Moran, Joseph
• Journal of publication: Chemical Science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 11
• Pages of publication: 2983 - 2989
• a: 7.9798 ± 0.0004 Å
• b: 10.8805 ± 0.0005 Å
• c: 8.421 ± 0.0004 Å
• α: 90°
• β: 117.053 ± 0.002°
• γ: 90°
• Cell volume: 651.15 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0317
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.0819
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No