Information card for entry 4037053

Structure parameters

• Common name: Psychrophilin E
• Chemical name: N-(2,10,16-trioxo-1,9,15-triazapentacyclo[17.6.1.03,8.011,15.020,25]hexacosa-3,5,7,19(26),20,22,24-heptaen-17-yl)acetamide
• Formula: C25 H24 N4 O4
• Calculated formula: C25 H24 N4 O4
• SMILES: C1(=O)[C@H](Cc2c3ccccc3n(c2)C(=O)c2ccccc2NC(=O)[C@@H]2CCCN12)NC(=O)C
• Title of publication: Synthesis of Psychrophilin E.
• Authors of publication: Ngen, Sarah T. Y.; Kaur, Harveen; Hume, Paul A.; Furkert, Daniel P.; Brimble, Margaret A.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 17
• Pages of publication: 7635 - 7643
• a: 12.3522 ± 0.0003 Å
• b: 12.7928 ± 0.0004 Å
• c: 13.7288 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2169.41 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0815
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.1084
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No