Information card for entry 2207959

Structure parameters

• Chemical name: 2-(1,3-Dioxo-2,3,4,5,6,7-hexahydro-1H-isoindol-2-yl)-N-[7-fluoro-3-oxo- 4-(prop-2-ynyl)-3,4-dihydro-2H-benzoxazin-6-yl]acetamide monohydrate
• Formula: C21 H20 F N3 O6
• Calculated formula: C21 H20 F N3 O6
• Title of publication: 2-(1,3-Dioxo-4,5,6,7-tetrahydro-1<i>H</i>-isoindol-2-yl)-<i>N</i>-[7-fluoro-3-oxo-4-(prop-2-ynyl)-3,4-dihydro-2<i>H</i>-benzoxazin-6-yl]acetamide monohydrate
• Authors of publication: Zhong-Cheng Min; Ming-Zhi Huang; Wei-Min Chen; Quan Zhang; Guang-Fu Yang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: o735 - o736
• a: 19.2192 ± 0.0019 Å
• b: 4.7354 ± 0.0005 Å
• c: 23.421 ± 0.002 Å
• α: 90°
• β: 92.091 ± 0.002°
• γ: 90°
• Cell volume: 2130.1 ± 0.4 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 5
• 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: 0.1012
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1504
• Weighted residual factors for all reflections included in the refinement: 0.1668
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes