Information card for entry 2214433

Structure parameters

• Chemical name: (±)-2-Benzoyl-8-ethyl-1,2-dihydroisoquinoline-1-carbonitrile
• Formula: C19 H16 N2 O
• Calculated formula: C19 H16 N2 O
• SMILES: O=C(N1C(c2c(cccc2C=C1)CC)C#N)c1ccccc1
• Title of publication: (±)-2-Benzoyl-8-ethyl-1,2-dihydroisoquinoline-1-carbonitrile: an original Reissert compound
• Authors of publication: A. Graulich; Bernadette Norberg; J.-F. Liégeois; Johan Wouters
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o3161 - o3161
• a: 7.996 ± 0.001 Å
• b: 8.948 ± 0.001 Å
• c: 11.297 ± 0.002 Å
• α: 108.51 ± 0.02°
• β: 94.86 ± 0.01°
• γ: 93.04 ± 0.01°
• Cell volume: 761 ± 0.2 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0501
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1294
• Weighted residual factors for all reflections included in the refinement: 0.133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes