Information card for entry 4037608

Structure parameters

• Formula: C60 H76 N16 O12
• Calculated formula: C60 H76 N16 O12
• SMILES: [C@@H]12CCCCN1C(=O)CN(C)C(=O)CNC(=O)[C@H]1N(CCCC1)C(=O)[C@H](NC(=O)c1nc3ccccc3nc1)[C@H](NC(=O)[C@@H]1CCCCN1C(=O)CN(C)C(=O)CNC(=O)[C@H]1N(CCCC1)C(=O)[C@H](NC(=O)c1nc3ccccc3nc1)[C@H](NC2=O)C)C
• Title of publication: Synthesis and biological evaluation of quinaldopeptin.
• Authors of publication: Katayama, Katsushi; Okamura, Takuya; Sunadome, Takuya; Nakagawa, Koji; Takeda, Hiroshi; Shiro, Motoo; Matsuda, Akira; Ichikawa, Satoshi
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 6
• Pages of publication: 2580 - 2590
• a: 24.4859 ± 0.0005 Å
• b: 11.3635 ± 0.0003 Å
• c: 14.26 ± 0.001 Å
• α: 90°
• β: 125.123 ± 0.009°
• γ: 90°
• Cell volume: 3245.3 ± 0.4 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for all reflections included in the refinement: 0.1826
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No