Information card for entry 4033125

Structure parameters

• Formula: C39 H44 N6 O5
• Calculated formula: C39 H44 N6 O5
• SMILES: O=N(=O)c1ccc(CN2C(=O)[C@@]3(c4c(N=C5N(c6c([C@]35CCN(C(=O)C(=O)N(C(C)C)C(C)C)C(=C)C)cccc6)C)cccc4)CC2)cc1.O=N(=O)c1ccc(CN2C(=O)[C@]3(c4c(N=C5N(c6c([C@@]35CCN(C(=O)C(=O)N(C(C)C)C(C)C)C(=C)C)cccc6)C)cccc4)CC2)cc1
• Title of publication: Organocatalytic and Late-Stage CH-Functionalization Enabled Asymmetric Synthesis of Communesin F and Putative Communesins.
• Authors of publication: Park, Jisook; Jean, Alexandre; Chen, David Y.-K.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• a: 11.4742 ± 0.001 Å
• b: 13.6344 ± 0.0014 Å
• c: 14.6597 ± 0.0015 Å
• α: 76.458 ± 0.004°
• β: 72.862 ± 0.004°
• γ: 75.076 ± 0.004°
• Cell volume: 2086.3 ± 0.4 ų
• Cell temperature: 305.3 K
• Ambient diffraction temperature: 305.3 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0943
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.2004
• Weighted residual factors for all reflections included in the refinement: 0.217
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No