Information card for entry 1518426

Structure parameters

• Formula: C19 H16 O5
• Calculated formula: C19 H16 O5
• SMILES: o1cc2[C@@H](O)CC[C@@]3(c2c1C(=O)c1cc2C(=O)O[C@@H](C)c2cc31)C
• Title of publication: Indoleamine 2,3-dioxygenase inhibitors isolated from the sponge Xestospongia vansoesti: structure elucidation, analogue synthesis, and biological activity.
• Authors of publication: Centko, Ryan M.; Steinø, Anne; Rosell, Federico I.; Patrick, Brian O.; de Voogd, Nicole; Mauk, A. Grant; Andersen, Raymond J.
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 24
• Pages of publication: 6480 - 6483
• a: 8.5692 ± 0.0004 Å
• b: 21.534 ± 0.0011 Å
• c: 7.9705 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1470.79 ± 0.13 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90.15 K
• Number of distinct elements: 3
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0521
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1161
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No