Information card for entry 4111042

Structure parameters

• Formula: C22 H28 Br N4 O4
• Calculated formula: C23 H22.5 Br N4.5 O4
• SMILES: Brc1ccc2c(N[C@]34N(C(=O)C[C@]23O)/C(=C\c2nc[nH]c2C(/C=C\4)(C)C)C(=O)OC)c1.Brc1ccc2c(N[C@@]34N(C(=O)C[C@@]23O)/C(=C\c2[nH]cnc2C(/C=C\4)(C)C)C(=O)OC)c1.Brc1ccc2c(N[C@]34N(C(=O)C[C@]23O)/C(=C\c2[nH]cnc2C(/C=C\4)(C)C)C(=O)OC)c1.Brc1ccc2c(N[C@@]34N(C(=O)C[C@@]23O)/C(=C\c2nc[nH]c2C(/C=C\4)(C)C)C(=O)OC)c1.CC#N.CC#N
• Title of publication: Total Synthesis of (\±)-Chartelline C
• Authors of publication: Phil S. Baran; Ryan A. Shenvi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 14028 - 14029
• a: 13.053 ± 0.003 Å
• b: 13.308 ± 0.003 Å
• c: 14.847 ± 0.003 Å
• α: 110.99 ± 0.03°
• β: 106.14 ± 0.03°
• γ: 93.41 ± 0.03°
• Cell volume: 2276.3 ± 1.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1562
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1138
• Weighted residual factors for all reflections included in the refinement: 0.148
• Goodness-of-fit parameter for all reflections included in the refinement: 0.937
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No