Information card for entry 2238676

Structure parameters

• Chemical name: <i>N</i>-(4-Bromophenyl)-2,6-dimethyl-1,3-dioxan-4-amine
• Formula: C12 H16 Br N O2
• Calculated formula: C12 H16 Br N O2
• SMILES: Brc1ccc(N[C@H]2O[C@H](O[C@@H](C)C2)C)cc1.Brc1ccc(N[C@@H]2O[C@@H](O[C@H](C)C2)C)cc1
• Title of publication: <i>N</i>-(4-Bromophenyl)-2,6-dimethyl-1,3-dioxan-4-amine
• Authors of publication: Fatima, Zeenat; Rambabu, Gottimukkala; Reddy, Bandapalli Palakshi; Vijayakumar, Vijayaparthasarathi; Velmurugan, Devadasan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 10
• Pages of publication: o1579
• a: 9.9367 ± 0.0005 Å
• b: 13.566 ± 0.0006 Å
• c: 10.3206 ± 0.0005 Å
• α: 90°
• β: 115.543 ± 0.003°
• γ: 90°
• Cell volume: 1255.25 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0853
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0794
• Weighted residual factors for all reflections included in the refinement: 0.0917
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No