Information card for entry 4024745

Structure parameters

• Formula: C38 H30 Br4 N10 O4
• Calculated formula: C38 H30 Br4 N10 O4
• SMILES: Brc1cc(C(=O)N2N3[C@@H]([C@H]4[C@]56N(C7=NCc8c(cccc8)CN7C5=O)N(C[C@H](C6)[C@H]4C2)C(=O)c2[nH]c(Br)c(Br)c2)C(=O)N2C3=NCc3c(C2)cccc3)[nH]c1Br.Brc1cc(C(=O)N2N3[C@H]([C@@H]4[C@@]56N(C7=NCc8c(cccc8)CN7C5=O)N(C[C@@H](C6)[C@@H]4C2)C(=O)c2[nH]c(Br)c(Br)c2)C(=O)N2C3=NCc3c(C2)cccc3)[nH]c1Br
• Title of publication: Exploring Symmetry-Based Logic for a Synthesis of Palau'amine
• Authors of publication: Qingyi Li; Paul Hurley; Hui Ding; Andrew G. Roberts; Radha Akella; Patrick G. Harran
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 5909 - 5919
• a: 27.784 ± 0.0018 Å
• b: 27.784 ± 0.0018 Å
• c: 21.975 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 16963.6 ± 1.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.1336
• Residual factor for significantly intense reflections: 0.0899
• Weighted residual factors for significantly intense reflections: 0.2017
• Weighted residual factors for all reflections included in the refinement: 0.2214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No