Information card for entry 4102827

Structure parameters

• Formula: C14 H19 N3 O
• Calculated formula: C14 H19 N3 O
• SMILES: O=C(/N=C(N)\NCCCC)/C=C/c1ccccc1
• 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: 11.9884 ± 0.0003 Å
• b: 10.6312 ± 0.0003 Å
• c: 11.4497 ± 0.0003 Å
• α: 90°
• β: 110.779 ± 0.003°
• γ: 90°
• Cell volume: 1364.36 ± 0.07 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 4
• 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: 0.0467
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.1024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No