Information card for entry 1514874

Structure parameters

• Formula: C23 H13 N O2 S2
• Calculated formula: C23 H13 N O2 S2
• SMILES: S1c2ccccc2C(=O)c2c1ccc1N(C(=O)c3sc4c(c3c21)cccc4)C
• Title of publication: Photochemical electrocyclic ring closure and leaving group expulsion from N-(9-oxothioxanthenyl)benzothiophene carboxamides.
• Authors of publication: Sarker, Majher I.; Shahrin, Tasnuva; Steinmetz, Mark G.; Timerghazin, Qadir K.
• Journal of publication: Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology
• Year of publication: 2013
• Journal volume: 12
• Journal issue: 2
• Pages of publication: 309 - 322
• a: 8.1311 ± 0.0002 Å
• b: 15.2998 ± 0.0004 Å
• c: 14.1896 ± 0.0004 Å
• α: 90°
• β: 104.87 ± 0.003°
• γ: 90°
• Cell volume: 1706.13 ± 0.08 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0416
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No