Information card for entry 4037160

Structure parameters

• Formula: C21 H22 O7
• Calculated formula: C21 H22 O7
• SMILES: O1C(C(=O)C(C2=C1C(=O)c1c(c(c(cc1C2=O)C)CC)O)(C)C)(C)C(=O)OC
• 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: 7.794 ± 0.0004 Å
• b: 10.8229 ± 0.0005 Å
• c: 22.0776 ± 0.0014 Å
• α: 90°
• β: 96.438 ± 0.005°
• γ: 90°
• Cell volume: 1850.58 ± 0.17 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0402
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0978
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No