Information card for entry 7054403

Structure parameters

• Formula: C14 H21 N3 O5 S
• Calculated formula: C14 H21 N3 O5 S
• SMILES: S=C(NCC(OCC)OCC)Nc1ccc(OC)cc1N(=O)=O
• Title of publication: Synthesis and Structural Characterization of 1-Arylimidazole-2-thiones and N,N'-Aryldiethoxyethylthioureas with Electronically Diverse Substituents: A Manifold of Hydrogen Bonding Networks.
• Authors of publication: Palmer, Joshua H.; Parkin, Gerard
• Journal of publication: New journal of chemistry = Nouveau journal de chimie
• Year of publication: 2014
• Journal volume: 38
• Journal issue: 9
• Pages of publication: 4071 - 4082
• a: 13.241 ± 0.004 Å
• b: 15.16 ± 0.004 Å
• c: 8.398 ± 0.002 Å
• α: 90°
• β: 101.009 ± 0.004°
• γ: 90°
• Cell volume: 1654.7 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1648
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.0641
• Weighted residual factors for all reflections included in the refinement: 0.0834
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7054271
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No