Information card for entry 2215737

Structure parameters

• Chemical name: 4-Bromo-N-(3,4-methylenedioxybenzyl)aniline
• Formula: C14 H12 Br N O2
• Calculated formula: C14 H12 Br N O2
• SMILES: N(Cc1cc2OCOc2cc1)c1ccc(Br)cc1
• Title of publication: 4-Bromo-<i>N</i>-(3,4-methylenedioxybenzyl)aniline
• Authors of publication: Yang, Shu-Ping; Han, Li-Jun; Wang, Da-Qi; Xia, Hai-Tao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o4404 - o4404
• a: 14.6264 ± 0.0013 Å
• b: 14.265 ± 0.0012 Å
• c: 5.9752 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1246.7 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0648
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.1062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes