Information card for entry 2235915

Structure parameters

• Chemical name: Ethyl 2-(3-phenylthioureido)-5,6-dihydro-4<i>H</i>- cyclopenta[<i>b</i>]thiophene-3-carboxylate
• Formula: C17 H18 N2 O2 S2
• Calculated formula: C17 H18 N2 O2 S2
• SMILES: S=C(Nc1sc2CCCc2c1C(=O)OCC)Nc1ccccc1
• Title of publication: Ethyl 2-(3-phenylthioureido)-5,6-dihydro-4<i>H</i>-cyclopenta[<i>b</i>]thiophene-3-carboxylate
• Authors of publication: de Oliveira, Jaismary G. B.; Mendonça Junior, Francisco J. B.; do Lima, Maria; de Simone, Carlos A.; Ellena, Javier A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2360
• a: 5.0755 ± 0.0002 Å
• b: 12.5088 ± 0.0006 Å
• c: 13.3304 ± 0.0005 Å
• α: 90.562 ± 0.003°
• β: 95.711 ± 0.003°
• γ: 94.378 ± 0.002°
• Cell volume: 839.54 ± 0.06 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 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: 0.0672
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1108
• Weighted residual factors for all reflections included in the refinement: 0.1287
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes