Information card for entry 4028576

Structure parameters

• Formula: C23 H28 N2 O3 S
• Calculated formula: C23 H28 N2 O3 S
• SMILES: c1(=O)c2c(cccc2)ncn1S(=O)(=O)c1c(cc(cc1C(C)C)C(C)C)C(C)C
• 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: 10.5211 ± 0.0006 Å
• b: 19.7827 ± 0.0012 Å
• c: 11.4336 ± 0.0005 Å
• α: 90°
• β: 115.473 ± 0.003°
• γ: 90°
• Cell volume: 2148.4 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0854
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1138
• Weighted residual factors for all reflections included in the refinement: 0.1294
• Goodness-of-fit parameter for all reflections included in the refinement: 0.94
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No