Information card for entry 4102828

Structure parameters

• Formula: C13 H20 Cl N3 O2
• Calculated formula: C13 H20 Cl N3 O2
• SMILES: O(C)c1ccc(cc1)C(=O)NC(=[NH2+])NCCCC.[Cl-]
• Title of publication: Conformations, Conformational Preferences, and Conformational Exchange of N'-Substituted N-Acylguanidines: Intermolecular Interactions Hold the Key
• Authors of publication: Roland Kleinmaier; Max Keller; Patrick Igel; Armin Buschauer; Ruth M. Gschwind
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 11223 - 11233
• a: 7.4161 ± 0.0005 Å
• b: 8.3883 ± 0.0006 Å
• c: 12.2595 ± 0.0009 Å
• α: 89.462 ± 0.006°
• β: 85.558 ± 0.006°
• γ: 75.247 ± 0.006°
• Cell volume: 735.24 ± 0.09 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0351
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.0889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No