Information card for entry 7116393

Structure parameters

• Formula: C33 H29 Cl S2
• Calculated formula: C33 H29 Cl S2
• SMILES: S1[C@@H](c2ccc(Cl)cc2)C2=C(c3c([C@]2(SCCC1)c1ccc(cc1)C)ccc(c3)C)c1ccccc1.S1[C@H](c2ccc(Cl)cc2)C2=C(c3c([C@@]2(SCCC1)c1ccc(cc1)C)ccc(c3)C)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: 9.901 ± 0.002 Å
• b: 11.029 ± 0.003 Å
• c: 14.297 ± 0.003 Å
• α: 74.65 ± 0.004°
• β: 76.568 ± 0.004°
• γ: 68.378 ± 0.004°
• Cell volume: 1383.7 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0794
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.1434
• Weighted residual factors for all reflections included in the refinement: 0.1546
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No