Information card for entry 1564596

Structure parameters

• Formula: C35 H25 N5 O7 S
• Calculated formula: C35 H25 N5 O7 S
• SMILES: S(=O)(=O)(n1cc([C@@H]([C@H](N2C(=O)c3c(C2=O)cccc3)C(=O)Nc2c3ncccc3ccc2)C)c2c1cccc2)c1ccc(N(=O)=O)cc1
• Title of publication: Synthesis of Tryptophan-containing 2,5-Diketopiperazines via Sequential C‒H Activation: Total Syntheses of Tryprostatin A, Maremycins A and B
• Authors of publication: Yin, Xue-Song; Qi, Wei-Yi; Shi, Bing-Feng
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 10.5548 ± 0.0004 Å
• b: 27.6947 ± 0.0009 Å
• c: 10.8041 ± 0.0004 Å
• α: 90°
• β: 101.966 ± 0.004°
• γ: 90°
• Cell volume: 3089.5 ± 0.2 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0765
• Residual factor for significantly intense reflections: 0.0692
• Weighted residual factors for significantly intense reflections: 0.1685
• Weighted residual factors for all reflections included in the refinement: 0.1795
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No