Information card for entry 1568415

Structure parameters

• Chemical name: 1-(4-nitrobenzyl)-3a,4,5,6-tetrahydro-1H,3H-benzo[de]isochromene
• Formula: C19 H19 N O3
• Calculated formula: C19 H19 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: 7.9718 ± 0.0003 Å
• b: 9.2217 ± 0.0003 Å
• c: 11.1636 ± 0.0004 Å
• α: 100.875 ± 0.001°
• β: 90.02 ± 0.001°
• γ: 110.526 ± 0.001°
• Cell volume: 752.8 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0417
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.1088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No