Information card for entry 2242300

Structure parameters

• Chemical name: <i>N</i>-(7-Bromomethyl-1,8-naphthyridin-2-yl)acetamide dioxane hemisolvate
• Formula: C13 H14 Br N3 O2
• Calculated formula: C13 H14 Br N3 O2
• SMILES: O1CCOCC1.c1(ccc2ccc(nc2n1)NC(=O)C)CBr
• Title of publication: Crystal structures of the dioxane hemisolvates of <i>N</i>-(7-bromomethyl-1,8-naphthyridin-2-yl)acetamide and bis[<i>N</i>-(7-dibromomethyl-1,8-naphthyridin-2-yl)acetamide]
• Authors of publication: Rosin, Robert; Seichter, Wilhelm; Mazik, Monika
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 10
• Pages of publication: 1409 - 1413
• a: 10.8863 ± 0.001 Å
• b: 7.6256 ± 0.0007 Å
• c: 16.53 ± 0.0015 Å
• α: 90°
• β: 106.31 ± 0.004°
• γ: 90°
• Cell volume: 1317 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0682
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1337
• Weighted residual factors for all reflections included in the refinement: 0.1436
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes