Information card for entry 4503665

Structure parameters

• Formula: C13 H17 N3 O3
• Calculated formula: C13 H17 N3 O3
• SMILES: O=C(Nc1cccnc1)Nc1ccc(cc1)C.O.O
• Title of publication: Gradual Transition from NH···Pyridyl Hydrogen Bonding to the NH···O Tape Synthon in Pyridyl Ureas
• Authors of publication: Byrne, Peter; Turner, David R.; Lloyd, Gareth O.; Clarke, Nigel; Steed, Jonathan W.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2008
• Journal volume: 8
• Journal issue: 9
• Pages of publication: 3335
• a: 9.1628 ± 0.0009 Å
• b: 9.756 ± 0.001 Å
• c: 30.271 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2706 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.2075
• Residual factor for significantly intense reflections: 0.1855
• Weighted residual factors for significantly intense reflections: 0.3396
• Weighted residual factors for all reflections included in the refinement: 0.3477
• Goodness-of-fit parameter for all reflections included in the refinement: 1.419
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No