Information card for entry 7154703

Structure parameters

• Formula: C25 H18 Cl N O2 S
• Calculated formula: C25 H18 Cl N O2 S
• SMILES: s1c2c3c(c4c(cccc4)CCl)cccc3CCc2cc1c1ccc(cc1)N(=O)=O
• 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: 16.8761 ± 0.0006 Å
• b: 16.8184 ± 0.0006 Å
• c: 7.2259 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2050.92 ± 0.13 ų
• Cell temperature: 304 ± 2 K
• Ambient diffraction temperature: 304 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0343
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0739
• Weighted residual factors for all reflections included in the refinement: 0.0774
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No