Information card for entry 7154702

Structure parameters

• Formula: C20 H16 O3 S
• Calculated formula: C20 H16 O3 S
• SMILES: s1c(cc2c1c1c(cccc1CC2)c1c(cccc1)O)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: 15.1983 ± 0.0006 Å
• b: 7.2853 ± 0.0003 Å
• c: 14.9398 ± 0.0005 Å
• α: 90°
• β: 98.879 ± 0.002°
• γ: 90°
• Cell volume: 1634.37 ± 0.11 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.045
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.1041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No