Information card for entry 2018572

Structure parameters

• Chemical name: (9-Chloro-4<i>H</i>-chromeno[4,3-<i>c</i>]isoxazol-3-yl)methanol
• Formula: C11 H8 Cl N O3
• Calculated formula: C11 H8 Cl N O3
• SMILES: OCc1onc2c1COc1c2c(Cl)ccc1
• 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: 9.4306 ± 0.0001 Å
• b: 14.8892 ± 0.0002 Å
• c: 21.4949 ± 0.0002 Å
• α: 98.764 ± 0.001°
• β: 97.61 ± 0.001°
• γ: 94.013 ± 0.001°
• Cell volume: 2944.13 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0547
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.1073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No