Information card for entry 4024365

Structure parameters

• Common name: Paquette 1593
• Formula: C11 H9 N O2 S
• Calculated formula: C11 H9 N O2 S
• SMILES: c12ccccc1C(=NS2(=O)=O)/C=C/C=C
• Title of publication: Contrasting Responses of Pyrido[2,1-a]isoindol-6-ones and Their Sultam Counterparts to Photochemical Activation
• Authors of publication: Leo A. Paquette; Robert D. Dura; Isabelle Modolo
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 1982 - 1987
• a: 7.3446 ± 0.0001 Å
• b: 11.9258 ± 0.0002 Å
• c: 11.857 ± 0.0002 Å
• α: 90°
• β: 95.691 ± 0.001°
• γ: 90°
• Cell volume: 1033.44 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0563
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.1044
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No