Information card for entry 2234770

Structure parameters

• Chemical name: 5-Bromo-<i>N</i>-(3,4-dimethoxybenzyl)pyridin-2-amine
• Formula: C14 H15 Br N2 O2
• Calculated formula: C14 H15 Br N2 O2
• SMILES: COc1cc(CNc2ccc(cn2)Br)ccc1OC
• Title of publication: 5-Bromo-<i>N</i>-(3,4-dimethoxybenzyl)pyridin-2-amine
• Authors of publication: Li, Jie; Lu, Lin-Yan; Shen, Wang-Xing; Shi, Jian-You
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1405
• a: 6.3202 ± 0.0002 Å
• b: 13.794 ± 0.0004 Å
• c: 15.8582 ± 0.0006 Å
• α: 90°
• β: 100.961 ± 0.004°
• γ: 90°
• Cell volume: 1357.31 ± 0.08 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 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: 0.0354
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0561
• Weighted residual factors for all reflections included in the refinement: 0.0597
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes