Information card for entry 2018571

Structure parameters

• Chemical name: (9-Fluoro-4<i>H</i>-chromeno[4,3-<i>c</i>]isoxazol-3-yl)methanol
• Formula: C11 H8 F N O3
• Calculated formula: C11 H8 F N O3
• SMILES: Fc1c2c3noc(c3COc2ccc1)CO
• Title of publication: Supramolecular networks in (9-fluoro-4<i>H</i>-chromeno[4,3-<i>c</i>]isoxazol-3-yl)methanol and its 9-chloro analogue at 100K
• Authors of publication: Rajalakshmi, P.; Srinivasan, N.; Krishnakumar, R. V.; Razak, Ibrahim Abdul; Rosli, Mohd Mustaqim
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o288 - o293
• a: 14.1516 ± 0.0002 Å
• b: 7.0064 ± 0.0001 Å
• c: 18.3134 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1815.81 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0624
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1109
• Weighted residual factors for all reflections included in the refinement: 0.1226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No