Information card for entry 2239662

Structure parameters

• Chemical name: (<i>R</i>,<i>S</i>)-2'-Amino-6'-methyl-2,5',5'-trioxo-6'<i>H</i>-spiro[indoline-3,4'-pyrano[3,2-<i>c</i>][2,1]benzothiazine]-3'-carbonitrile dimethylformamide monosolvate
• Formula: C23 H21 N5 O5 S
• Calculated formula: C23 H21 N5 O5 S
• SMILES: S1(=O)(=O)N(c2ccccc2C2=C1C1(C(=O)Nc3c1cccc3)C(=C(O2)N)C#N)C.O=CN(C)C
• Title of publication: (<i>R</i>,<i>S</i>)-2'-Amino-6'-methyl-2,5',5'-trioxo-6'<i>H</i>-spiro[indoline-3,4'-pyrano[3,2-<i>c</i>][2,1]benzothiazine]-3'-carbonitrile dimethylformamide monosolvate
• Authors of publication: Shishkina, Svitlana V.; Ukrainets, Igor V.; Petrushova, Lidiya A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 7
• Pages of publication: o786 - o787
• a: 17.2493 ± 0.0012 Å
• b: 9.6046 ± 0.0005 Å
• c: 27.7664 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4600.1 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1483
• Residual factor for significantly intense reflections: 0.0717
• Weighted residual factors for significantly intense reflections: 0.1661
• Weighted residual factors for all reflections included in the refinement: 0.1943
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes