Information card for entry 4020058

Structure parameters

• Formula: C16 H14 N2 O3 S
• Calculated formula: C16 H14 N2 O3 S
• Authors of publication: Tung Siu; Christine J. Picard; Andrei K. Yudin
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2005
• Journal volume: 70
• Pages of publication: 932 - 937
• a: 7.9615 ± 0.0002 Å
• b: 9.9599 ± 0.0002 Å
• c: 38.3334 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3039.68 ± 0.13 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0614
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.0936
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No