Information card for entry 2214795

Structure parameters

• Common name: isoxazolocarbazole
• Chemical name: 3,9-Dimethyl-10H-isoxazolo[5,4-a]carbazole
• Formula: C15 H12 N2 O
• Calculated formula: C15 H12 N2 O
• SMILES: o1nc(c2ccc3c4cccc(c4[nH]c3c12)C)C
• Title of publication: 3,9-Dimethyl-10<i>H</i>-isoxazolo[5,4-<i>a</i>]carbazole
• Authors of publication: A. Thiruvalluvar; A. Thomas Gunaseelan; A. Ebenezer Martin; K. J. Rajendra Prasad; R. J. Butcher
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o3631 - o3631
• a: 23.64 ± 0.002 Å
• b: 5.084 ± 0.0005 Å
• c: 19.2139 ± 0.0019 Å
• α: 90°
• β: 93.974 ± 0.01°
• γ: 90°
• Cell volume: 2303.7 ± 0.4 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.1772
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.1202
• Goodness-of-fit parameter for all reflections included in the refinement: 0.795
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes