Information card for entry 2014464

Structure parameters

• Chemical name: 1H-Imidazol-1-yl 1,2,3,4-tetrahydroisoquinolin-2-yl ketone
• Formula: C13 H13 N3 O
• Calculated formula: C13 H13 N3 O
• SMILES: O=C(N1CCc2ccccc2C1)n1ccnc1
• Title of publication: 1<i>H</i>-Imidazol-1-yl 1,2,3,4-tetrahydroisoquinolin-2-yl ketone
• Authors of publication: Grzyb, Justyna A.; Lough, Alan J.; Batey, Robert A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 10
• Pages of publication: o730 - o732
• a: 13.3571 ± 0.0012 Å
• b: 10.7473 ± 0.001 Å
• c: 15.7604 ± 0.0015 Å
• α: 90°
• β: 90.914 ± 0.004°
• γ: 90°
• Cell volume: 2262.2 ± 0.4 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.1003
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes