Information card for entry 7242931

Structure parameters

• Chemical name: methyl (E)-2-cyano-3-(6-(dimethylamino)-1,2-dihydroacenaphthylen-5-yl)propenoate,
• Formula: C19 H18 N2 O2
• Calculated formula: C19 H18 N2 O2
• SMILES: O=C(OC)/C(=C/c1ccc2c3c(ccc(N(C)C)c13)CC2)C#N
• 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: 8.7457 ± 0.0005 Å
• b: 9.3638 ± 0.0007 Å
• c: 11.2739 ± 0.0007 Å
• α: 108.887 ± 0.006°
• β: 91.171 ± 0.005°
• γ: 113.671 ± 0.006°
• Cell volume: 787.91 ± 0.11 ų
• Cell temperature: 150.01 ± 0.1 K
• Ambient diffraction temperature: 150.01 ± 0.1 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: 0.0683
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1229
• Weighted residual factors for all reflections included in the refinement: 0.136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No