Information card for entry 7239433

Structure parameters

• Formula: C8 H8 N2 O2 S2
• Calculated formula: C8 H8 N2 O2 S2
• Title of publication: Novel synthesis of thiazolo/thienoazepine-5,8-diones from dihalo cyclic 1,3-diketones and mercaptonitrile salts
• Authors of publication: Luo, Laichun; Meng, Lanlan; Sun, Qi; Ge, Zemei; Li, Runtao
• Journal of publication: RSC Adv.
• Year of publication: 2014
• Journal volume: 4
• Journal issue: 13
• Pages of publication: 6845
• a: 10.3197 ± 0.0009 Å
• b: 10.5653 ± 0.0009 Å
• c: 10.8549 ± 0.0009 Å
• α: 117.738 ± 0.009°
• β: 104.82 ± 0.007°
• γ: 102.452 ± 0.007°
• Cell volume: 932 ± 0.2 ų
• Cell temperature: 180 ± 0.1 K
• Ambient diffraction temperature: 180 ± 0.1 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: 0.0785
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No