Information card for entry 4515013

Structure parameters

• Formula: C6 H18 Cl2 N2 O3
• Calculated formula: C6 H18 Cl2 N2 O3
• 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: 10.112 ± 0.003 Å
• b: 10.087 ± 0.003 Å
• c: 12.908 ± 0.003 Å
• α: 90°
• β: 109.28 ± 0.03°
• γ: 90°
• Cell volume: 1242.8 ± 0.6 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1257
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0601
• Weighted residual factors for all reflections included in the refinement: 0.0714
• Goodness-of-fit parameter for all reflections included in the refinement: 0.645
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No