Information card for entry 7115397

Structure parameters

• Formula: C12.33333 H14.33333 Cl N2 O S
• Calculated formula: C12.3333 H14.3333 Cl N2 O S
• SMILES: C1(CC(=O)NC)(C(=S)Nc2c1cccc2)C.C(Cl)(Cl)Cl
• Title of publication: Synthesis of 3,3-disubstituted indoline-2-thiones catalysed by an N-heterocyclic carbene
• Authors of publication: Hideo Ikota; Takayuki Ishida; Chihiro Tsukano; Yoshiji Takemoto
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 8871
• a: 22.059 ± 0.005 Å
• b: 22.059 ± 0.005 Å
• c: 14.679 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6186 ± 2 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.2761
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No