Information card for entry 2017762

Structure parameters

• Chemical name: 2-methoxy-4-(pyrrolo[1,2-<i>a</i>]quinoxalin-4-yl)phenol
• Formula: C18 H14 N2 O2
• Calculated formula: C18 H14 N2 O2
• SMILES: COc1cc(ccc1O)c1nc2ccccc2n2c1ccc2
• Title of publication: Pseudomerohedral twinning, pseudosymmetry and complex hydrogen-bonded sheets in 2-methoxy-4-(pyrrolo[1,2-<i>a</i>]quinoxalin-4-yl)phenol
• Authors of publication: Castillo, Juan C.; Abonía, Rodrigo; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o385 - o388
• a: 7.9278 ± 0.0008 Å
• b: 15.2929 ± 0.0018 Å
• c: 22.41 ± 0.004 Å
• α: 90°
• β: 90.326 ± 0.012°
• γ: 90°
• Cell volume: 2716.9 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0778
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1405
• Weighted residual factors for all reflections included in the refinement: 0.1591
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes