Information card for entry 8104927

Structure parameters

• Formula: C22 H25 N O5
• Calculated formula: C22 H25 N O5
• Title of publication: Crystal structure of (1aS,1a 1 S,2S)-4a-butoxy-1a,1a 1,2,4a,5,6-hexahydro-1H-cyclobuta[de]naphthalen-2-yl-4-nitrobenzoate, C22H25NO5
• Authors of publication: Luo, Jiahuan; Zhai, Shengxian; Han, Chuchu; Zhao, Hanwen
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2021
• Journal volume: 236
• Journal issue: 1
• Pages of publication: 219 - 221
• a: 15.7241 ± 0.0013 Å
• b: 7.0223 ± 0.0005 Å
• c: 18.4613 ± 0.0014 Å
• α: 90°
• β: 100.329 ± 0.004°
• γ: 90°
• Cell volume: 2005.4 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0674
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1413
• Weighted residual factors for all reflections included in the refinement: 0.1564
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No