Information card for entry 7242930

Structure parameters

• Chemical name: 1,2,3,4-Tetrahydro-1,2,2-trimethyl-spiro[1,3-dioxane-5,3-acenaphth[5,6-bc]azepine]-4,6-dione
• Formula: C21 H21 N O4
• Calculated formula: C21 H21 N O4
• Title of publication: Interaction, bond formation or reaction between a dimethylamino group and an adjacent alkene or aldehyde group in aromatic systems controlled by remote molecular constraints
• Authors of publication: Bristow, Jonathan C.; Cliff, Stacey V. A.; Yang, Songjie; Wallis, John D.
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 25
• Pages of publication: 4500 - 4512
• a: 10.4257 ± 0.0003 Å
• b: 8.8243 ± 0.0003 Å
• c: 18.7805 ± 0.0007 Å
• α: 90°
• β: 101.546 ± 0.003°
• γ: 90°
• Cell volume: 1692.83 ± 0.1 ų
• Cell temperature: 150.01 ± 0.1 K
• Ambient diffraction temperature: 150.01 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0764
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.1132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No