Information card for entry 2242997

Structure parameters

• Chemical name: 5,9-Dimethyl-5<i>H</i>-pyrano[3,2-<i>c</i>:5,6-<i>c</i>']bis[2,1-benzothiazin]-7(9<i>H</i>)-one 6,6,8,8-tetroxide dimethylformamide monosolvate
• Formula: C22 H21 N3 O7 S2
• Calculated formula: C22 H21 N3 O7 S2
• SMILES: S1(=O)(=O)N(c2c(C3OC4=C(S(=O)(=O)N(c5c4cccc5)C)C(=O)C1=3)cccc2)C.N(C=O)(C)C
• Title of publication: Molecular and crystal structure of 5,9-dimethyl-5<i>H</i>-pyrano[3,2-<i>c</i>:5,6-<i>c</i>']bis[2,1-benzothiazin]-7(9<i>H</i>)-one 6,6,8,8-tetroxide dimethylformamide monosolvate
• Authors of publication: Rybalka, Andrii; Shishkina, Svitlana; Ukrainets, Igor; Sidorenko, Lyudmila; Sim, Galina
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 7
• Pages of publication: 1076 - 1078
• a: 7.2678 ± 0.0002 Å
• b: 26.5667 ± 0.0007 Å
• c: 11.359 ± 0.0003 Å
• α: 90°
• β: 90.498 ± 0.003°
• γ: 90°
• Cell volume: 2193.13 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0495
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.1106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes