Information card for entry 2237759

Structure parameters

• Chemical name: 6-Amino-2-methyl-8-phenyl-1,2,3,4-tetrahydroisoquinoline-5,7-dicarbonitrile
• Formula: C18 H16 N4
• Calculated formula: C18 H16 N4
• SMILES: N#Cc1c(c2ccccc2)c2CN(C)CCc2c(c1N)C#N
• Title of publication: 6-Amino-2-methyl-8-phenyl-1,2,3,4-tetrahydroisoquinoline-5,7-dicarbonitrile
• Authors of publication: Wang, Dao-Cai; Song, Hang; Yao, Shun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 6
• Pages of publication: o929
• a: 17.563 ± 0.0005 Å
• b: 6.25208 ± 0.00019 Å
• c: 13.7963 ± 0.0004 Å
• α: 90°
• β: 93.209 ± 0.003°
• γ: 90°
• Cell volume: 1512.53 ± 0.08 ų
• Cell temperature: 143 ± 0.1 K
• Ambient diffraction temperature: 143 ± 0.1 K
• Number of distinct elements: 3
• 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: 0.0612
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1002
• Weighted residual factors for all reflections included in the refinement: 0.1115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes