Information card for entry 2227025

Structure parameters

• Chemical name: 3-diethylamino-4-(4-methoxyphenyl)-1,1-dioxo-4<i>H</i>-1λ^6^,2-thiazete- 4-carbonitrile
• Formula: C14 H17 N3 O3 S
• Calculated formula: C14 H17 N3 O3 S
• SMILES: S1(=O)(=O)N=C(N(CC)CC)C1(c1ccc(OC)cc1)C#N
• Title of publication: A new monoclinic polymorph of 3-diethylamino-4-(4-methoxyphenyl)-1,1-dioxo-4<i>H</i>-1λ^6^,2-thiazete-4-carbonitrile
• Authors of publication: Orlando, Ahmed M.; Lo Presti, Leonardo; Soave, Raffaella
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o2032 - o2033
• a: 8.3853 ± 0.0017 Å
• b: 17.554 ± 0.004 Å
• c: 10.458 ± 0.002 Å
• α: 90°
• β: 95.07 ± 0.03°
• γ: 90°
• Cell volume: 1533.3 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0665
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0872
• Weighted residual factors for all reflections included in the refinement: 0.1015
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes