Information card for entry 2238726

Structure parameters

• Chemical name: <i>N</i>-(4-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](O[C@H](C[C@H]1Nc1ccc(F)cc1)C)C.O1[C@@H](O[C@@H](C[C@@H]1Nc1ccc(F)cc1)C)C
• Title of publication: <i>N</i>-(4-Fluorophenyl)-2,6-dimethyl-1,3-dioxan-4-amine
• Authors of publication: Rambabu, Gottimukkala; Fatima, Zeenat; Reddy, Bandapalli Palakshi; Vijayakumar, Vijayaparthasarathi; Velmurugan, Devadasan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 11
• Pages of publication: o1602
• a: 10.4924 ± 0.001 Å
• b: 10.0614 ± 0.001 Å
• c: 11.0379 ± 0.0011 Å
• α: 90°
• β: 90.136 ± 0.002°
• γ: 90°
• Cell volume: 1165.2 ± 0.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0558
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1141
• Weighted residual factors for all reflections included in the refinement: 0.1293
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No