Information card for entry 4023990

Structure parameters

• Formula: C18 H19 Cl N4
• Calculated formula: C18 H19 Cl N4
• SMILES: [Cl-].[N+]1(c2c3c(nc4c2cccc4)cccc3)=C(N(CC1)C)NC
• Title of publication: Unexpected Reactivity of the 9-Aminoacridine Chromophore in Guanidylation Reactions
• Authors of publication: Zhidong Ma; Cynthia S. Day; Ulrich Bierbach
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 5387 - 5390
• a: 11.5196 ± 0.0015 Å
• b: 11.3782 ± 0.0016 Å
• c: 23.977 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3142.7 ± 0.7 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0666
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1086
• Goodness-of-fit parameter for all reflections included in the refinement: 0.91
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No