Information card for entry 7224163

Structure parameters

• Formula: C33 H40 N4 O8 S2
• Calculated formula: C33 H40 N4 O8 S2
• SMILES: S1(=O)(=O)N(c2ccccc2C(=C1C(C1=C(O)c2ccccc2N(S1(=O)=O)CC)c1ccc(N(=O)=O)cc1)[O-])CC.[NH+](CC)(CC)CC
• Title of publication: Peculiarities of 2-amino-3-R-4-aryl-4H-pyranes multicomponent synthesis derived from 1H-2,1-benzothiazin-4(3H)-one 2,2-dioxide
• Authors of publication: Lega, Dmitry A.; Gorobets, Nikolay Yu.; Chernykh, Valentine P.; Shishkina, Svetlana V.; Shemchuk, Leonid A.
• Journal of publication: RSC Adv.
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 19
• Pages of publication: 16087
• a: 13.1522 ± 0.0007 Å
• b: 23.4963 ± 0.0016 Å
• c: 11.0242 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3406.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1489
• Residual factor for significantly intense reflections: 0.0669
• Weighted residual factors for significantly intense reflections: 0.1583
• Weighted residual factors for all reflections included in the refinement: 0.1885
• Goodness-of-fit parameter for all reflections included in the refinement: 0.918
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No