Information card for entry 7104419

Structure parameters

• Formula: C17 H13 Cl N2 O S
• Calculated formula: C17 H13 Cl N2 O S
• SMILES: N1C(=S)NC(c2ccc(cc2)Cl)C(=C1)C(=O)c1ccccc1
• Title of publication: Chemo-/regioselective synthesis of 6-unsubstituted dihydropyrimidinones, 1,3-thiazines and chromones via novel variants of Biginelli reaction.
• Authors of publication: Wan, Jie-Ping; Pan, Yuan-Jiang
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 34
• Journal issue: 19
• Pages of publication: 2768 - 2770
• a: 21.147 ± 0.004 Å
• b: 8.3692 ± 0.0017 Å
• c: 18.124 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3207.6 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0804
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.1345
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No