Information card for entry 2205028

Structure parameters

• Formula: C10 H19 N2 O5 P
• Calculated formula: C10 H19 N2 O5 P
• SMILES: P(=O)([O-])(O)O.O1C(=[NH+]CC1)NC(C1CC1)C1CC1
• Title of publication: <i>N</i>-(Dicyclopropylmethylamino)-4,5-dihydro-1,3-oxazolium dihydrogenphosphate
• Authors of publication: He-Jiao Hu; Cui-Rong Sun; Hong Zhang; Yuan-Jiang Pan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 2
• Pages of publication: o413 - o415
• a: 8.3212 ± 0.0008 Å
• b: 8.9609 ± 0.0009 Å
• c: 9.8813 ± 0.001 Å
• α: 97.07 ± 0.002°
• β: 101.475 ± 0.002°
• γ: 108.355 ± 0.002°
• Cell volume: 671.54 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0325
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.0843
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes