Information card for entry 2228830

Structure parameters

• Chemical name: Methyl 5'-(2-hydroxyphenyl)-4',5',6',7'-tetrahydrospiro[2<i>H</i>-1-benzopyran-2,7'- 1,2,4-triazolo[1,5-<i>a</i>]pyrimidine]-3-carboxylate
• Formula: C21 H18 N4 O4
• Calculated formula: C21 H18 N4 O4
• SMILES: COC(=O)C1=Cc2ccccc2O[C@@]21C[C@@H](Nc1n2ncn1)c1ccccc1O.COC(=O)C1=Cc2ccccc2O[C@]21C[C@H](Nc1n2ncn1)c1ccccc1O
• Title of publication: Methyl 5'-(2-hydroxyphenyl)-4',5',6',7'-tetrahydrospiro[2<i>H</i>-1-benzopyran-2,7'-1,2,4-triazolo[1,5-<i>a</i>]pyrimidine]-3-carboxylate
• Authors of publication: Kettmann, Viktor; Světlík, Jan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: o92
• a: 19.337 ± 0.006 Å
• b: 14.824 ± 0.005 Å
• c: 13.932 ± 0.005 Å
• α: 90°
• β: 97.94 ± 0.01°
• γ: 90°
• Cell volume: 3955 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.1113
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1112
• Weighted residual factors for all reflections included in the refinement: 0.1342
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes