Information card for entry 4022346

Structure parameters

• Chemical name: 1-N-ethyl-2-phenylthiocarbamoyl-2-methyl-piperazin-3-one
• Formula: C14 H19 N3 O S
• Calculated formula: C14 H19 N3 O S
• SMILES: S=C(C1(C(=O)NCCN1CC)C)Nc1ccccc1
• Title of publication: Synthesis of 1,4-Diazines by Ring Expansion of 1,3-Diazines
• Authors of publication: Barbara Zaleska; Robert Socha; Marcin Karelus; Edward Szneler; Jacek Grochowski; Paweł Serda
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2003
• Journal volume: 68
• Pages of publication: 2334 - 2337
• a: 13.8549 ± 0.0002 Å
• b: 6.3197 ± 0.0001 Å
• c: 16.6171 ± 0.0004 Å
• α: 90°
• β: 96.118 ± 0.001°
• γ: 90°
• Cell volume: 1446.69 ± 0.05 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/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0589
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1163
• Weighted residual factors for all reflections included in the refinement: 0.1272
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No