Information card for entry 7158641

Structure parameters

• Chemical name: N-cyclohexylpyrazino[2',1':2,3]imidazo[4,5-c]isoquinolin-5-amine
• Formula: C19 H19 N5
• Calculated formula: C19 H19 N5
• SMILES: n1c(c2ccccc2c2nc3cnccn3c12)NC1CCCCC1
• Title of publication: Fluorescent annulated imidazo[4,5-<i>c</i>]isoquinolines <i>via</i> a GBB-3CR/imidoylation sequence - DNA-interactions in pUC-19 gel electrophoresis mobility shift assay.
• Authors of publication: Stahlberger, M.; Steinlein, O.; Adam, C. R.; Rotter, M.; Hohmann, J.; Nieger, M.; Köberle, B; Bräse, S
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2022
• Journal volume: 20
• Journal issue: 17
• Pages of publication: 3598 - 3604
• a: 7.7193 ± 0.0002 Å
• b: 19.0741 ± 0.0006 Å
• c: 10.7854 ± 0.0003 Å
• α: 90°
• β: 103.055 ± 0.001°
• γ: 90°
• Cell volume: 1546.98 ± 0.08 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 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: 0.0346
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.0852
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No