Information card for entry 2238674

Structure parameters

• Chemical name: 2,6-Dimethyl-<i>N</i>-(2-methylphenyl)-1,3-dioxan-4-amine
• Formula: C13 H19 N O2
• Calculated formula: C13 H19 N O2
• SMILES: C[C@@H]1C[C@H](Nc2ccccc2C)O[C@H](C)O1.C[C@H]1C[C@@H](Nc2ccccc2C)O[C@@H](C)O1
• Title of publication: 2,6-Dimethyl-<i>N</i>-(2-methylphenyl)-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: o1561
• a: 8.0209 ± 0.0002 Å
• b: 7.8762 ± 0.0002 Å
• c: 20.4293 ± 0.0005 Å
• α: 90°
• β: 99.066 ± 0.002°
• γ: 90°
• Cell volume: 1274.48 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0517
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.1186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No