Information card for entry 4027559

Structure parameters

• Formula: C10 H8 N2 O S
• Calculated formula: C10 H8 N2 O S
• SMILES: S1c2c(ccc(c2)C#N)N(C(=O)C1)C
• Title of publication: One-Pot Synthesis of Benzo[1,4]thiazin-3(4H)-ones and a Theoretical Study of the S-N Type Smiles Rearrangement Mechanism
• Authors of publication: Yongmei Zhao; Yanmiao Wu; Jiong Jia; Dongju Zhang; Chen Ma
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 8501 - 8506
• a: 8.3539 ± 0.0013 Å
• b: 9.2782 ± 0.0014 Å
• c: 13.883 ± 0.002 Å
• α: 101.664 ± 0.002°
• β: 90.914 ± 0.002°
• γ: 115.71 ± 0.002°
• Cell volume: 942.9 ± 0.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0544
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No