Information card for entry 4027584

Structure parameters

• Chemical name: 2-(thiophene-2-yl)-4-p-tolylnaphtho[2,3-b]thiophene
• Formula: C21 H15 S2
• Calculated formula: C23 H16 S2
• SMILES: c1ccc(c2cc3c(cc4ccccc4c3c3ccc(cc3)C)s2)s1
• Title of publication: Synthesis of Annulated Arenes and Heteroarenes Involving Lewis Acid-Mediated Regioselective Annulation of Unsymmetrical 1,2-(Diaryl/diheteroarylmethine)dipivalates
• Authors of publication: Ramakrishnan Sivasakthikumaran; Meganathan Nandakumar; Arasambattu K. Mohanakrishnan
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 9053 - 9071
• a: 8.852 ± 0.005 Å
• b: 7.722 ± 0.005 Å
• c: 26.705 ± 0.005 Å
• α: 90 ± 0.005°
• β: 93.784 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 1821.4 ± 1.6 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0692
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.1103
• 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: Yes
• Has Fobs: No