Information card for entry 1504508

Structure parameters

• Formula: C34 H38 Cl F N4 O4
• Calculated formula: C34 H38 Cl F N4 O4
• SMILES: Cl(=O)(=O)(=O)[O-].[N+]1([C@H]([C@H](c2ncccc2)c2c(C=1)ccc(NCCCC)c2)c1ccc(F)cc1Cc1ncccc1)CCCC.Cl(=O)(=O)(=O)[O-].[N+]1([C@@H]([C@@H](c2ncccc2)c2c(C=1)ccc(NCCCC)c2)c1ccc(F)cc1Cc1ncccc1)CCCC
• Title of publication: Synthesis of 6-amino-3,4-dihydroisoquinolinium derivatives by ring-opening reactions of acridizinium ions.
• Authors of publication: Deiseroth, Hans-Jörg; Granzhan, Anton; Ihmels, Heiko; Schlosser, Marc; Tian, Maoqun
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 5
• Pages of publication: 757 - 760
• a: 12.433 ± 0.003 Å
• b: 18.544 ± 0.004 Å
• c: 14.831 ± 0.003 Å
• α: 90°
• β: 111.72 ± 0.03°
• γ: 90°
• Cell volume: 3176.6 ± 1.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• 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: 0.1711
• Residual factor for significantly intense reflections: 0.0704
• Weighted residual factors for significantly intense reflections: 0.1656
• Weighted residual factors for all reflections included in the refinement: 0.2048
• Goodness-of-fit parameter for all reflections included in the refinement: 0.849
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No