Information card for entry 7116203

Structure parameters

• Formula: C23 H17 Cl N2 O S
• Calculated formula: C23 H17 Cl N2 O S
• SMILES: S1C2=N[C@H](c3ccc(Cl)cc3)[C@@H](C(=O)N2c2ccccc12)Cc1ccccc1
• Title of publication: Regio- and stereoselective synthesis of benzothiazolo-pyrimidinones via an NHC-catalyzed Mannich/lactamization domino reaction.
• Authors of publication: Ni, Qijian; Song, Xiaoxiao; Xiong, Jiawen; Raabe, Gerhard; Enders, Dieter
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2014
• Journal volume: 51
• Journal issue: 7
• Pages of publication: 1263 - 1266
• a: 13.6665 ± 0.0006 Å
• b: 5.3783 ± 0.0002 Å
• c: 14.176 ± 0.0006 Å
• α: 90°
• β: 115.422 ± 0.002°
• γ: 90°
• Cell volume: 941.08 ± 0.07 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.026
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for all reflections: 0.032
• Weighted residual factors for all reflections included in the refinement: 0.032
• Goodness-of-fit parameter for all reflections: 1.002
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No