Information card for entry 1555991

Structure parameters

• Formula: C31 H18 O8
• Calculated formula: C31 H18 O8
• SMILES: C1(=O)c2c(cccc2C2=C3C=CC(=O)c4c(ccc(c34)[C@@]3(c4cccc(c4C(=O)C=C3)O)[C@@]12C(=O)OC)O)O.C1(=O)c2c(cccc2C2=C3C=CC(=O)c4c(ccc(c34)[C@]3(c4cccc(c4C(=O)C=C3)O)[C@]12C(=O)OC)O)O
• Title of publication: Spirodalesol, an NLRP3 Inflammasome Activation Inhibitor.
• Authors of publication: Zhang, Ai Hua; Liu, Wen; Jiang, Nan; Xu, Qiang; Tan, Ren Xiang
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 24
• Pages of publication: 6496 - 6499
• a: 17.4605 ± 0.0007 Å
• b: 8.5215 ± 0.0003 Å
• c: 15.4752 ± 0.0006 Å
• α: 90°
• β: 103.931 ± 0.003°
• γ: 90°
• Cell volume: 2234.82 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• 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: 0.2149
• Residual factor for significantly intense reflections: 0.1178
• Weighted residual factors for significantly intense reflections: 0.2069
• Weighted residual factors for all reflections included in the refinement: 0.2678
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No