Information card for entry 7242933

Structure parameters

• Chemical name: 1,2,3,4-Tetrahydro-1,2,2-trimethyl-spiro[cyclohexan-1,3-acenaphth[5,6-bc]azepine]-2,6-dione
• Formula: C21 H21 N O2
• Calculated formula: C21 H21 N O2
• SMILES: O=C1C2(CN(c3ccc4c5c(ccc(c35)C2)CC4)C)C(=O)CCC1
• 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: 15.2738 ± 0.0006 Å
• b: 10.3218 ± 0.0004 Å
• c: 10.2175 ± 0.0003 Å
• α: 90°
• β: 93.356 ± 0.003°
• γ: 90°
• Cell volume: 1608.06 ± 0.1 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 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: 0.0695
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.1111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No