Information card for entry 1504049

Structure parameters

• Formula: C42 H42 N6 O5
• Calculated formula: C42 H42 N6 O5
• SMILES: O1[C@@]23N(C(=O)/C(=C/c4c5ccccc5[nH]c4C(C=C)(C)C)NC2=O)CC[C@@H]3[C@H]2CCN3C(=O)C(=C\c4c5ccccc5[nH]c4C(C=C)(C)C)/NC(=O)[C@]123.O1[C@]23N(C(=O)/C(=C/c4c5ccccc5[nH]c4C(C=C)(C)C)NC2=O)CC[C@H]3[C@@H]2CCN3C(=O)C(=C\c4c5ccccc5[nH]c4C(C=C)(C)C)/NC(=O)[C@@]123
• Title of publication: Brevianamide J, a new indole alkaloid dimer from fungus Aspergillus versicolor.
• Authors of publication: Li, Guo-You; Yang, Tao; Luo, Ying-Gang; Chen, Xiao-Zhen; Fang, Dong-Mei; Zhang, Guo-Lin
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 16
• Pages of publication: 3714 - 3717
• a: 24.171 ± 0.001 Å
• b: 9.0645 ± 0.0004 Å
• c: 19.641 ± 0.001 Å
• α: 90°
• β: 123.943 ± 0.001°
• γ: 90°
• Cell volume: 3570 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0893
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1489
• Weighted residual factors for all reflections included in the refinement: 0.1906
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No