Information card for entry 2238625

Structure parameters

• Chemical name: <i>N</i>-(2-Fluorophenyl)-2,6-dimethyl-1,3-dioxan-4-amine
• Formula: C12 H16 F N O2
• Calculated formula: C12 H16 F N O2
• SMILES: O1[C@@H](C[C@@H](O[C@@H]1C)Nc1c(F)cccc1)C.O1[C@H](C[C@H](O[C@H]1C)Nc1c(F)cccc1)C
• Title of publication: <i>N</i>-(2-Fluorophenyl)-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: o1524
• a: 19.6219 ± 0.0013 Å
• b: 8.1603 ± 0.0006 Å
• c: 15.2396 ± 0.001 Å
• α: 90°
• β: 95.95 ± 0.003°
• γ: 90°
• Cell volume: 2427 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0685
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1181
• Weighted residual factors for all reflections included in the refinement: 0.137
• 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