Information card for entry 2231284

Structure parameters

• Chemical name: 2-(4-Iodophenyl)-1,2,3,4-tetrahydroisoquinoline-1-carbonitrile
• Formula: C16 H13 I N2
• Calculated formula: C16 H13 I N2
• SMILES: c12ccccc1CCN(C2C#N)c1ccc(cc1)I
• Title of publication: 2-(4-Iodophenyl)-1,2,3,4-tetrahydroisoquinoline-1-carbonitrile
• Authors of publication: Ma, Yanni; Du, Lili; Zhang, Qi; Cao, Fangjun; Zhou, Le
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o2072
• a: 7.347 ± 0.004 Å
• b: 14.832 ± 0.008 Å
• c: 13.149 ± 0.007 Å
• α: 90°
• β: 100.157 ± 0.006°
• γ: 90°
• Cell volume: 1410.4 ± 1.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0311
• Residual factor for significantly intense reflections: 0.0237
• Weighted residual factors for significantly intense reflections: 0.057
• Weighted residual factors for all reflections included in the refinement: 0.0615
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes