Information card for entry 2018687

Structure parameters

• Chemical name: (4<i>H</i>-Chromeno[4,3-<i>c</i>]isoxazol-3-yl)methanol
• Formula: C11 H9 N O3
• Calculated formula: C11 H9 N O3
• SMILES: O1c2c(c3noc(c3C1)CO)cccc2
• Title of publication: Supramolecular sheets in (4<i>H</i>-chromeno[4,3-<i>c</i>]isoxazol-3-yl)methanol and its hydrated 8-methyl-substituted 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: 11
• Pages of publication: o481 - o484
• a: 9.6423 ± 0.0002 Å
• b: 8.3406 ± 0.0001 Å
• c: 13.1461 ± 0.0002 Å
• α: 90°
• β: 121.218 ± 0.001°
• γ: 90°
• Cell volume: 904.16 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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 all reflections: 0.0611
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes