Information card for entry 8102720

Structure parameters

• Chemical name: 1-(4-fluorophenyl)chromeno[4,3-c]pyrazol-4(1H)-one
• Formula: C16 H9 F N2 O2
• Calculated formula: C16 H9 F N2 O2
• SMILES: O1C(=O)c2cnn(c2c2c1cccc2)c1ccc(F)cc1
• Title of publication: Crystal structure of 1-(4-fluorophenyl)chromeno[4,3-c]pyrazol-4(1H)-one, C16H9FN2O2
• Authors of publication: Stefan Spieldener; Klaus Wurst; Josef Stadlwieser; Ernst Ellmerer
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2010
• Journal volume: 225
• Journal issue: 2
• Pages of publication: 385
• a: 10.3937 ± 0.0003 Å
• b: 8.5822 ± 0.0003 Å
• c: 14.5067 ± 0.0004 Å
• α: 90°
• β: 99.071 ± 0.002°
• γ: 90°
• Cell volume: 1277.83 ± 0.07 ų
• Cell temperature: 243 ± 2 K
• Ambient diffraction temperature: 243 ± 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: 0.0407
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No