Information card for entry 2019016

Structure parameters

• Chemical name: (<i>RS</i>)-4-(1,3-Benzodioxol-6-yl)-4,5-dihydropyrrolo[1,2-<i>a</i>]quinoxaline
• Formula: C18 H14 N2 O2
• Calculated formula: C18 H14 N2 O2
• SMILES: c1ccc2C(Nc3ccccc3n12)c1cc2OCOc2cc1
• Title of publication: A chain of π-stacked molecules in 4-(2-chlorophenyl)pyrrolo[1,2-<i>a</i>]quinoxaline and a hydrogen-bonded sheet in (4<i>RS</i>)-4-(1,3-1,3-benzodioxol-6-yl)-4,5-dihydropyrrolo[1,2-<i>a</i>]quinoxaline
• Authors of publication: Castillo, Juan C.; Abonía, Rodrigo; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 5
• Pages of publication: 544 - 548
• a: 26.59 ± 0.003 Å
• b: 6.289 ± 0.0009 Å
• c: 17.2655 ± 0.0019 Å
• α: 90°
• β: 104.017 ± 0.011°
• γ: 90°
• Cell volume: 2801.2 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0785
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes