Information card for entry 4515011

Structure parameters

• Formula: C4 H17 N2 O8.5 P2
• Calculated formula: C4 H17 N2 O8.5 P2
• SMILES: [P@](=O)([C@H]1[C@@H]([P@](=O)([O-])O)[NH2+]CC[NH2+]1)(O)[O-].O.O.O
• Title of publication: Reactions of Piperazin-2-one, Morpholin-3-one, and Thiomorpholin-3-one with Triethyl Phosphite Prompted by Phosphoryl Chloride: Scope and Limitations.
• Authors of publication: Argüello-Velasco, Rubén Oswaldo; Dziuk, Błażej; Zarychta, Bartosz; Ordóñez, Mario; Kafarski, Paweł
• Journal of publication: ACS omega
• Year of publication: 2019
• Journal volume: 4
• Journal issue: 5
• Pages of publication: 9056 - 9064
• a: 8.857 ± 0.0003 Å
• b: 10.9599 ± 0.0003 Å
• c: 11.6179 ± 0.0004 Å
• α: 95.609 ± 0.002°
• β: 94.007 ± 0.002°
• γ: 91.988 ± 0.002°
• Cell volume: 1118.65 ± 0.06 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0806
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.0901
• Goodness-of-fit parameter for all reflections included in the refinement: 0.916
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No