Information card for entry 7154700

Structure parameters

• Formula: C20 H16 O2 S
• Calculated formula: C20 H16 O2 S
• SMILES: s1c(cc2CCc3cccc(c3c12)c1ccccc1)C(=O)OC
• Title of publication: 3D shapes of aryl(dihydro)naphthothiophenes: a comprehensive and structural study.
• Authors of publication: Boufroura, H.; Souibgui, A.; Gaucher, A.; Marrot, J.; Pieters, G.; Aloui, F.; Ben Hassine, B.; Clavier, G.; Prim, D.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 44
• Pages of publication: 10844 - 10851
• a: 7.467 ± 0.0013 Å
• b: 13.272 ± 0.002 Å
• c: 16.898 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1674.6 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0363
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0852
• Weighted residual factors for all reflections included in the refinement: 0.0889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No