Information card for entry 7116392

Structure parameters

• Formula: C30 H24 S2
• Calculated formula: C30 H24 S2
• SMILES: S1[C@]2(C(=C(c3c2cccc3)c2ccccc2)[C@@H](SCC1)c1ccccc1)c1ccccc1.S1[C@@]2(C(=C(c3c2cccc3)c2ccccc2)[C@H](SCC1)c1ccccc1)c1ccccc1
• Title of publication: Indium(III) chloride catalyzed highly diastereoselective domino synthesis of indenodithiepines and indenodithiocines
• Authors of publication: Sengodagounder Muthusamy; Manickasamy Sivaguru; Eringathodi Suresh
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 707
• a: 8.641 ± 0.0012 Å
• b: 10.6699 ± 0.0015 Å
• c: 25.373 ± 0.004 Å
• α: 90°
• β: 97.159 ± 0.002°
• γ: 90°
• Cell volume: 2321.1 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0493
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No