Information card for entry 1516485

Structure parameters

• Common name: 2003va01jp01
• Formula: C20 H15 N O S
• Calculated formula: C20 H15 N O S
• SMILES: [nH]1c(c(c2ccccc12)C)c1sc(cc1)C(=O)c1ccccc1
• Title of publication: Steady-state and time-resolved studies on the formation of skatolyl radicals photosensitized by 2-benzoylthiophene
• Authors of publication: Pérez-Prieto, Julia; Galian, Raquel E.; Morant-Miñana, Maria C.; Miranda, Miguel A.
• Journal of publication: Photochemical & Photobiological Sciences
• Year of publication: 2003
• Journal volume: 2
• Journal issue: 11
• Pages of publication: 1200 - 1204
• a: 30.3283 ± 0.0005 Å
• b: 12.9666 ± 0.0002 Å
• c: 7.8988 ± 0.0001 Å
• α: 90°
• β: 96.205 ± 0.001°
• γ: 90°
• Cell volume: 3088.04 ± 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: 0.0926
• Residual factor for significantly intense reflections: 0.0687
• Weighted residual factors for significantly intense reflections: 0.1728
• Weighted residual factors for all reflections included in the refinement: 0.1838
• Goodness-of-fit parameter for all reflections included in the refinement: 0.939
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No