Information card for entry 2238568

Structure parameters

• Chemical name: <i>N</i>-(4-Methoxyphenyl)-2,6-dimethyl-1,3-dioxan-4-amine
• Formula: C13 H19 N O3
• Calculated formula: C13 H19 N O3
• SMILES: O(C)c1ccc(N[C@H]2O[C@H](O[C@H](C2)C)C)cc1.O(C)c1ccc(N[C@@H]2O[C@@H](O[C@@H](C2)C)C)cc1
• Title of publication: <i>N</i>-(4-Methoxyphenyl)-2,6-dimethyl-1,3-dioxan-4-amine
• Authors of publication: Fatima, Zeenat; Gottimukkal, Rambabu; Reddy, Bandapalli Palakshi; Vijayakumar, Vijayaparthasarathi; Velmurugan, Devadasan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 9
• Pages of publication: o1490
• a: 9.6472 ± 0.0006 Å
• b: 13.8194 ± 0.0008 Å
• c: 10.5384 ± 0.0006 Å
• α: 90°
• β: 114.355 ± 0.003°
• γ: 90°
• Cell volume: 1279.93 ± 0.13 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: 0.0778
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1428
• Weighted residual factors for all reflections included in the refinement: 0.1621
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes