Information card for entry 1504529

Structure parameters

• Formula: C57 H83 N9 O11 S2
• Calculated formula: C57 H83 N9 O11 S2
• SMILES: S1C[C@@H]2N=C1[C@H](NC(=O)[C@H]1N=C(SC1)[C@H](N(C)C(=O)[C@H]1N(CCC1)C(=O)[C@@H](N(C)C(=O)[C@@H](OC(=O)[C@@H]([C@H](NC(=O)[C@H](NC(=O)[C@H](N(C)C2=O)CC(C)C)[C@H](O)C)C)C)Cc1ccccc1)C(C)C)Cc1ccccc1)CC.OC
• Title of publication: Total structure determination of grassypeptolide, a new marine cyanobacterial cytotoxin.
• Authors of publication: Kwan, Jason C.; Rocca, James R.; Abboud, Khalil A.; Paul, Valerie J.; Luesch, Hendrik
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 5
• Pages of publication: 789 - 792
• a: 15.739 ± 0.002 Å
• b: 17.218 ± 0.002 Å
• c: 22.561 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6113.9 ± 1.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.1283
• Residual factor for significantly intense reflections: 0.0743
• Weighted residual factors for significantly intense reflections: 0.1581
• Weighted residual factors for all reflections included in the refinement: 0.182
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No