Information card for entry 1508480

Structure parameters

• Formula: C13 H12 Cl N O S
• Calculated formula: C13 H12 Cl N O S
• SMILES: s1c(N)c(cc1CC)C(=O)c1c(Cl)cccc1
• Title of publication: Crystal and Molecular Structures of Two 2-Aminothiophene Derivatives
• Authors of publication: Open; Access; Kubicki, Maciej; Dutkiewicz, Grzegorz; Yathirajan, Hemmige S.; Dawar, Pankaj; Ramesha, Andagar R.; Dayananda, Alaloor S.
• Journal of publication: Crystals
• Year of publication: 2012
• Journal volume: 2
• Journal issue: 3
• Pages of publication: 1058 - 1066
• a: 10.6092 ± 0.0008 Å
• b: 10.8355 ± 0.0008 Å
• c: 11.1346 ± 0.0009 Å
• α: 90°
• β: 98.643 ± 0.006°
• γ: 90°
• Cell volume: 1265.45 ± 0.17 ų
• Cell temperature: 130 ± 1 K
• Ambient diffraction temperature: 130 ± 1 K
• Number of distinct elements: 6
• 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: 0.0356
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0986
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No