Information card for entry 4118766

Structure parameters

• Formula: C26 H24 Br N5 O4 S
• Calculated formula: C26 H24 Br N5 O4 S
• SMILES: Cc1ccc(S(=O)(=O)N2[C@H]3Nc4cccc(Br)c4[C@]3([C@H](C(=O)OC)c3c2cccc3)CCN=N#N)cc1.Cc1ccc(S(=O)(=O)N2[C@@H]3Nc4cccc(Br)c4[C@@]3([C@@H](C(=O)OC)c3c2cccc3)CCN=N#N)cc1
• Title of publication: Total Synthesis of (\±)-Communesin F via a Cycloaddition with Indol-2-one
• Authors of publication: Johannes Belmar; Raymond L. Funk
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 16941 - 16943
• a: 8.8826 ± 0.001 Å
• b: 10.1582 ± 0.0012 Å
• c: 15.4847 ± 0.0018 Å
• α: 100.154 ± 0.002°
• β: 96.555 ± 0.002°
• γ: 108.72 ± 0.002°
• Cell volume: 1280.5 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0604
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1307
• Weighted residual factors for all reflections included in the refinement: 0.1394
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No