Information card for entry 7250093

Structure parameters

• Chemical name: phenylbutazone solvate with acetonitrile
• Formula: C21 H23 N3 O2
• Calculated formula: C21 H23 N3 O2
• Title of publication: New approach for preparation of metastable phenylbutazone polymorphs
• Authors of publication: Gabdulkhaev, Mukhammet N.; Simdyanova, Anastasia V.; Bolmatenkov, Dmitrii N.; Gubaidullin, Aidar T.; Mukhametzyanov, Timur A.; Ziganshin, Marat A.; Gorbatchuk, Valery V.
• Journal of publication: CrystEngComm
• Year of publication: 2025
• Journal volume: 27
• Journal issue: 16
• Pages of publication: 2490 - 2501
• a: 17.9766 ± 0.0019 Å
• b: 5.7375 ± 0.0005 Å
• c: 18.7841 ± 0.0018 Å
• α: 90°
• β: 93.907 ± 0.004°
• γ: 90°
• Cell volume: 1932.9 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1794
• Residual factor for significantly intense reflections: 0.1394
• Weighted residual factors for significantly intense reflections: 0.2782
• Weighted residual factors for all reflections included in the refinement: 0.2957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.145
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No