Information card for entry 7242934

Structure parameters

• Chemical name: 6-Dimethylamino-1,2-dihydroacenaphthylene-5-carbaldehyde
• Formula: C15 H15 N O
• Calculated formula: C15 H15 N O
• SMILES: O=Cc1ccc2c3c(ccc(N(C)C)c13)CC2
• 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: 9.1836 ± 0.0006 Å
• b: 9.4806 ± 0.0005 Å
• c: 13.2584 ± 0.0008 Å
• α: 90°
• β: 99.767 ± 0.007°
• γ: 90°
• Cell volume: 1137.62 ± 0.12 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0607
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1057
• Weighted residual factors for all reflections included in the refinement: 0.1119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No