Information card for entry 4028578

Structure parameters

• Formula: C18 H18 N2 O3 S3
• Calculated formula: C18 H18 N2 O3 S3
• 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: 24.7995 ± 0.0005 Å
• b: 9.1854 ± 0.0002 Å
• c: 15.9469 ± 0.0004 Å
• α: 90°
• β: 90.6521 ± 0.0012°
• γ: 90°
• Cell volume: 3632.36 ± 0.14 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1048
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0648
• Weighted residual factors for all reflections included in the refinement: 0.075
• Goodness-of-fit parameter for all reflections included in the refinement: 0.844
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No