Information card for entry 2017649

Structure parameters

• Common name: bromodragonfly 3,5-dinitrosalicylate
• Chemical name: 1-(8-bromobenzo[1,2-<i>b</i>;5,4-<i>b</i>']difuran-4-yl)propan-2-aminium 2-carboxy-4,6-dinitrophenolate
• Formula: C20 H16 Br N3 O9
• Calculated formula: C20 H16 Br N3 O9
• SMILES: Brc1c2c(occ2)c(c2c1occ2)CC([NH3+])C.[O-]c1c(cc(cc1N(=O)=O)N(=O)=O)C(=O)O
• Title of publication: Crystallographic characterization of the first reported crystalline form of the potent hallucinogen (<i>R</i>)-2-amino-1-(8-bromobenzo[1,2-<i>b</i>;5,4-<i>b</i>']difuran-4-yl)propane or `bromodragonfly': the 1:1 anhydrous proton-transfer compound with 3,5-dinitrosalicylic acid
• Authors of publication: Smith, Graham; Cotton, Marcus S.; Wermuth, Urs D.; Boyd, Sue E.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 5
• Pages of publication: o252 - o255
• a: 6.9596 ± 0.0003 Å
• b: 17.2201 ± 0.0009 Å
• c: 8.7147 ± 0.0004 Å
• α: 90°
• β: 103.315 ± 0.004°
• γ: 90°
• Cell volume: 1016.34 ± 0.08 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0586
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.1123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes