Information card for entry 4026397

Structure parameters

• Formula: C21 H18 Br2 N4 O S
• Calculated formula: C21 H18 Br2 N4 O S
• SMILES: Brc1n2c(cc1Br)C(=O)N1C[C@H]3CC=CC[C@@H]3[C@@]31N=C(Sc1ccccc1)N[C@H]23.Brc1n2c(cc1Br)C(=O)N1C[C@@H]3CC=CC[C@H]3[C@]31N=C(Sc1ccccc1)N[C@@H]23
• Title of publication: Extending Pummerer Reaction Chemistry: Studies in the Palau'amine Synthesis Area
• Authors of publication: Ken S. Feldman; Ahmed Yimam Nuriye; Jianfeng Li
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 5042 - 5060
• a: 7.63 ± 0.002 Å
• b: 11.254 ± 0.003 Å
• c: 12.992 ± 0.004 Å
• α: 104.415 ± 0.005°
• β: 104.272 ± 0.005°
• γ: 99.48 ± 0.005°
• Cell volume: 1016.3 ± 0.5 ų
• Cell temperature: 108 ± 2 K
• Ambient diffraction temperature: 108 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0911
• Residual factor for significantly intense reflections: 0.0707
• Weighted residual factors for significantly intense reflections: 0.1605
• Weighted residual factors for all reflections included in the refinement: 0.172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No