Information card for entry 1516065

Structure parameters

• Formula: C21 H22 O S2
• Calculated formula: C22 H16 O S2
• SMILES: S(c1ccc(OC)cc1)C1c2c(c3c(cc2)cccc3)c2c1scc2
• Title of publication: Heterobimetallic Pd-Sn catalysis: a Suzuki, tandem ring-closing sequence toward indeno[2,1-b]thiophenes and indeno[2,1-b]indoles
• Authors of publication: Das, Debjit; Pratihar, Sanjay; Roy, Sujit
• Journal of publication: Organic Letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 18
• Pages of publication: 4870 - 4873
• a: 9.7896 ± 0.0017 Å
• b: 12.162 ± 0.002 Å
• c: 15.496 ± 0.003 Å
• α: 106.137 ± 0.004°
• β: 93.384 ± 0.005°
• γ: 90.748 ± 0.005°
• Cell volume: 1768.4 ± 0.5 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: 0.1061
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.1355
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 1508650
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No