Information card for entry 4037161

Structure parameters

• Formula: C14 H13 Br O6
• Calculated formula: C14 H13 Br O6
• SMILES: BrC1=CC(=O)C2=C(C(C(=O)C(O2)(C(=O)OC)C)(C)C)C1=O
• Title of publication: Synthesis of the Reported Pyranonaphthoquinone Structure of the Indoleamine-2,3-dioxygenase Inhibitor Annulin B by Regioselective Diels-Alder Reaction.
• Authors of publication: Inman, Martyn; Carvalho, Catarina; Lewis, William; Moody, Christopher J.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 17
• Pages of publication: 7924 - 7930
• a: 13.4784 ± 0.0009 Å
• b: 10.3443 ± 0.0007 Å
• c: 10.47 ± 0.0007 Å
• α: 90°
• β: 97.12 ± 0.006°
• γ: 90°
• Cell volume: 1448.52 ± 0.17 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0478
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1112
• Weighted residual factors for all reflections included in the refinement: 0.1136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No