Information card for entry 2202893

Structure parameters

• Chemical name: 1-[(2RS,3RS)-4-Acetyl-2-hydroxy-3-(5-methoxy-4-methyl-3-phenylpyrazol-1- ylamino)-2,5-dimethyl-2,3-dihydro-furan-3-yl]ethanone
• Formula: C21 H25 N3 O5
• Calculated formula: C21 H25 N3 O5
• SMILES: O[C@]1(OC(=C([C@]1(Nn1nc(c(c1OC)C)c1ccccc1)C(=O)C)C(=O)C)C)C.O[C@@]1(OC(=C([C@@]1(Nn1nc(c(c1OC)C)c1ccccc1)C(=O)C)C(=O)C)C)C
• Title of publication: 1-[(2<i>RS</i>,3<i>RS</i>)-4-Acetyl-2-hydroxy-3-(5-methoxy-4-methyl-3-phenylpyrazol-1-ylamino)-2,5-dimethyl-2,3-dihydrofuran-3-yl]ethanone
• Authors of publication: Angela Celli; Donato Donati; Fabio Ponticelli
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 8
• Pages of publication: o1170 - o1172
• a: 11.339 ± 0.003 Å
• b: 7.444 ± 0.002 Å
• c: 24.546 ± 0.004 Å
• α: 90°
• β: 97.61 ± 0.01°
• γ: 90°
• Cell volume: 2053.6 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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 significantly intense reflections: 0.056
• Weighted residual factors for all reflections included in the refinement: 0.1392
• 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: No
• Has Fobs: Yes