Information card for entry 2012138

Structure parameters

• Formula: C15 H20 N4 O
• Calculated formula: C15 H20 N4 O
• SMILES: N(C(=O)NC(C)(C)C)c1nc2nc(C)cc(C)c2cc1
• Title of publication: <i>N</i>-<i>tert</i>-Butyl-<i>N</i>'-(5,7-dimethyl-1,8-naphthyridin-2-yl)urea
• Authors of publication: Lüning, Ulrich; Kühl, Christine; Bolte, Michael
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 8
• Pages of publication: 989 - 990
• a: 12.7129 ± 0.0002 Å
• b: 11.2067 ± 0.0001 Å
• c: 11.6822 ± 0.0002 Å
• α: 90°
• β: 109.578 ± 0.001°
• γ: 90°
• Cell volume: 1568.14 ± 0.04 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 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: 0.084
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for all reflections included in the refinement: 0.136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes