Information card for entry 1504050

Structure parameters

• Formula: C18 H15 N3 O3
• Calculated formula: C18 H15 N3 O3
• SMILES: O=C1N[C@@H](O)c2nc3ccccc3c(=O)n2[C@H]1Cc1ccccc1
• 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: 7.912 ± 0.002 Å
• b: 7.392 ± 0.001 Å
• c: 14.05 ± 0.003 Å
• α: 90°
• β: 104.92 ± 0.02°
• γ: 90°
• Cell volume: 794 ± 0.3 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0484
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.0925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No