Information card for entry 2018688

Structure parameters

• Chemical name: (8-Methyl-4<i>H</i>-chromeno[4,3-<i>c</i>]isoxazol-3-yl)methanol monohydrate
• Formula: C12 H13 N O4
• Calculated formula: C12 H13 N O4
• SMILES: OCc1onc2c1COc1c2cc(cc1)C.O
• 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: 31.2492 ± 0.0005 Å
• b: 4.6714 ± 0.0001 Å
• c: 17.3083 ± 0.0004 Å
• α: 90°
• β: 121.03 ± 0.002°
• γ: 90°
• Cell volume: 2165.06 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0691
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1228
• Weighted residual factors for all reflections included in the refinement: 0.1334
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes