Information card for entry 1502379

Structure parameters

• Formula: C11 H10 Br2 N4 O2
• Calculated formula: C11 H10 Br2 N4 O2
• SMILES: Brc1n2c(cc1Br)C(=O)N1[C@@]3(N=C(O[C@H]23)N)CCC1.Brc1n2c(cc1Br)C(=O)N1[C@]3(N=C(O[C@@H]23)N)CCC1
• Title of publication: Total synthesis of the natural product (±)-dibromophakellin and analogues.
• Authors of publication: Hewlett, Nicole M.; Tepe, Jetze J.
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 17
• Pages of publication: 4550 - 4553
• a: 14.934 ± 0.0002 Å
• b: 9.5657 ± 0.0001 Å
• c: 17.7739 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2539.08 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0355
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0814
• Weighted residual factors for all reflections included in the refinement: 0.0826
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No