Information card for entry 2220536

Structure parameters

• Chemical name: (1<i>R</i>,3S)-1,3-dimethoxy-2,3-dihydro-1<i>H</i>-isoindole-2-carbothioamide
• Formula: C11 H14 N2 O2 S
• Calculated formula: C11 H14 N2 O2 S
• SMILES: S=C(N1[C@H](OC)c2ccccc2[C@@H]1OC)N
• Title of publication: 1,3-Dimethoxy-2,3-dihydro-1<i>H</i>-isoindole-2-carbothioamide
• Authors of publication: Maliha, Bushra; Tariq, Muhammad Ilyas; Tahir, M. Nawaz; Hussain, Ishtiaq; Ali, Muhammad
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 1
• Pages of publication: o41
• a: 15.4577 ± 0.0008 Å
• b: 8.6455 ± 0.0005 Å
• c: 18.2184 ± 0.001 Å
• α: 90°
• β: 107.322 ± 0.002°
• γ: 90°
• Cell volume: 2324.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0419
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1097
• 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