Information card for entry 1502971

Structure parameters

• Common name: RajanBabu 1646
• Formula: C17 H18.78 Br N3 O2.39
• Calculated formula: C17 H18.776 Br N3 O2.388
• SMILES: c1(ccc2c3c1[nH]cc3C[C@H]1C(=O)N([C@H](C(=O)N21)C(C)C)C)Br.O
• Title of publication: Annulated diketopiperazines from dipeptides or Schöllkopf reagents via tandem cyclization-intramolecular N-arylation.
• Authors of publication: Lim, Hwan Jung; Gallucci, Judith C.; RajanBabu, T. V.
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 9
• Pages of publication: 2162 - 2165
• a: 8.0855 ± 0.0001 Å
• b: 8.0855 ± 0.0001 Å
• c: 22.4109 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1268.83 ± 0.02 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 145
• Hermann-Mauguin space group symbol: P 32
• Hall space group symbol: P 32
• Residual factor for all reflections: 0.024
• Residual factor for significantly intense reflections: 0.0212
• Weighted residual factors for significantly intense reflections: 0.0483
• Weighted residual factors for all reflections included in the refinement: 0.0494
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No