Information card for entry 2233568

Structure parameters

• Chemical name: 1-(Isopropylamino)-3-phenoxypropan-2-ol
• Formula: C12 H19 N O2
• Calculated formula: C12 H19 N O2
• SMILES: O(CC(O)CNC(C)C)c1ccccc1
• Title of publication: 1-(Isopropylamino)-3-phenoxypropan-2-ol
• Authors of publication: Hou, Xuehui; Li, Zigang; Lv, Quanjian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: o359
• a: 15.1162 ± 0.0017 Å
• b: 15.1162 ± 0.0017 Å
• c: 10.9448 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2500.9 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 114
• Hermann-Mauguin space group symbol: P -4 21 c
• Hall space group symbol: P -4 2n
• Residual factor for all reflections: 0.1337
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.1486
• Weighted residual factors for all reflections included in the refinement: 0.2211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.155
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes