Information card for entry 1503359

Structure parameters

• Formula: C25 H22 Br N3 O
• Calculated formula: C25 H22 Br N3 O
• SMILES: Brc1ccc(C2=N[C@@]3(C(=N\OCc4ccccc4)/CC[C@@H]3C2)c2ncccc2)cc1.Brc1ccc(C2=N[C@]3(C(=N\OCc4ccccc4)/CC[C@H]3C2)c2ncccc2)cc1
• Title of publication: Cyclopenta[b]pyrroles from triazines: synthetic and mechanistic studies.
• Authors of publication: Ye, Long; Haddadin, Makhluf J.; Lodewyk, Michael W.; Ferreira, Andrew J.; Fettinger, James C.; Tantillo, Dean J.; Kurth, Mark J.
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 1
• Pages of publication: 164 - 167
• a: 12.4028 ± 0.0011 Å
• b: 20.9078 ± 0.0019 Å
• c: 8.134 ± 0.0007 Å
• α: 90°
• β: 96.3 ± 0.0012°
• γ: 90°
• Cell volume: 2096.5 ± 0.3 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• 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: 0.0598
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.0885
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No