Information card for entry 2237697

Structure parameters

• Chemical name: 7-Hydroxymethyl-2-pivaloylamino-1,8-naphthyridine
• Formula: C14 H17 N3 O2
• Calculated formula: C14 H17 N3 O2
• SMILES: O=C(Nc1nc2nc(ccc2cc1)CO)C(C)(C)C
• Title of publication: 7-Hydroxymethyl-2-pivaloylamino-1,8-naphthyridine
• Authors of publication: Fun, Hoong-Kun; Quah, Ching Kheng; Aich, Krishnendu; Das, Sangita; Goswami, Shyamaprosad
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 4
• Pages of publication: o503
• a: 14.7026 ± 0.0003 Å
• b: 6.2586 ± 0.0001 Å
• c: 14.7035 ± 0.0003 Å
• α: 90°
• β: 97.447 ± 0.002°
• γ: 90°
• Cell volume: 1341.57 ± 0.04 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.1156
• Residual factor for significantly intense reflections: 0.0737
• Weighted residual factors for significantly intense reflections: 0.133
• Weighted residual factors for all reflections included in the refinement: 0.1476
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes