Information card for entry 7158688

Structure parameters

• Formula: C27 H20 Cl3 N3 O2 S
• Calculated formula: C27 H20 Cl3 N3 O2 S
• SMILES: S1C2N(C(=O)[C@](NC(=O)c3ccccc3)([C@H](C=2C#N)c2ccc(Cl)cc2)C)c2c1cccc2.ClCCl.S1C2N(C(=O)[C@@](NC(=O)c3ccccc3)([C@@H](C=2C#N)c2ccc(Cl)cc2)C)c2c1cccc2.ClCCl
• Title of publication: Highly Diastereoselective Synthesis of Benzothiazolo[3,2-a]pyridines via [4 + 2] Annulation Reaction of 2-Vinylbenzothiazoles and Azlactones
• Authors of publication: Pan, Bin; Li, Ao; Liu, Dong; Ni, QingShan; Liang, Wu; Du, Fei; Gu, Jing; ouyang, qin
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 10.2432 ± 0.0006 Å
• b: 11.1049 ± 0.0006 Å
• c: 11.684 ± 0.0006 Å
• α: 72.079 ± 0.005°
• β: 78.101 ± 0.005°
• γ: 83.806 ± 0.005°
• Cell volume: 1235.98 ± 0.12 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0642
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.1145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No