Information card for entry 7115694

Structure parameters

• Formula: C21.5 H19 Cl N2 O2 S
• Calculated formula: C21.5 H19 Cl N2 O2 S
• SMILES: ClCCl.CCOC(=O)c1c2n(cn1)c1ccccc1/C(=C/c1ccc(cc1)C)S2
• Title of publication: The copper(I)-catalyzed tandem reaction of o-alkynylphenyl isothiocyanates with isocyanides: a rapid synthesis of 5H-benzo[d]imidazo[5,1-b][1,3]thiazines
• Authors of publication: Wenyan Hao; Jiangbo Zeng; Mingzhong Cai
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 11686
• a: 14.6631 ± 0.0003 Å
• b: 22.9825 ± 0.0004 Å
• c: 13.3003 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4482.13 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 52
• Hermann-Mauguin space group symbol: P n n a
• Hall space group symbol: -P 2a 2bc
• Residual factor for all reflections: 0.0618
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1425
• Weighted residual factors for all reflections included in the refinement: 0.1486
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No