Information card for entry 4107210

Structure parameters

• Formula: C35 H35 Br N4 O5 S
• Calculated formula: C35 H35 Br N4 O5 S
• SMILES: [nH]1c(=O)c(ncc1c1cn(c2ccccc12)S(=O)(=O)c1ccc(cc1)C)c1c[nH]c2cc(ccc12)Br.O1CCCC1.O1CCCC1
• Title of publication: Synthesis of Dragmacidin D via Direct C-H Couplings
• Authors of publication: Debashis Mandal; Atsushi D. Yamaguchi; Junichiro Yamaguchi; Kenichiro Itami
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 19660 - 19663
• a: 9.588 ± 0.004 Å
• b: 10.753 ± 0.004 Å
• c: 15.679 ± 0.006 Å
• α: 94.815 ± 0.008°
• β: 95.074 ± 0.004°
• γ: 101.252 ± 0.007°
• Cell volume: 1570.7 ± 1.1 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.0855
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1047
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No