Information card for entry 4028582

Structure parameters

• Formula: C18 H18 N2 O3 S3
• Calculated formula: C18 H18 N2 O3 S3
• SMILES: c1(nc2c(c(=O)n1S(=O)(=O)c1ccc(cc1)C)c1CCCCc1s2)SC
• Title of publication: Regioselective Sulfonylation and N- to O-Sulfonyl Migration of Quinazolin-4(3H)-ones and Analogous Thienopyrimidin-4(3H)-ones
• Authors of publication: Matthias D. Mertens; Markus Pietsch; Gregor Schnakenburg; Michael Gütschow
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 8966 - 8979
• a: 8.2612 ± 0.0003 Å
• b: 11.53 ± 0.0004 Å
• c: 11.621 ± 0.0005 Å
• α: 118.884 ± 0.002°
• β: 101.288 ± 0.002°
• γ: 97.331 ± 0.002°
• Cell volume: 918.11 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.059
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1146
• Weighted residual factors for all reflections included in the refinement: 0.1228
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No