Information card for entry 7154701

Structure parameters

• Formula: C22 H18 O4 S
• Calculated formula: C22 H18 O4 S
• SMILES: s1c2c3c(cccc3CCc2cc1C(=O)OC)c1ccccc1C(=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: 9.8536 ± 0.0002 Å
• b: 23.1341 ± 0.0005 Å
• c: 8.1728 ± 0.0002 Å
• α: 90°
• β: 91.599 ± 0.0011°
• γ: 90°
• Cell volume: 1862.3 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0694
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1087
• Weighted residual factors for all reflections included in the refinement: 0.1216
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No