Information card for entry 1544163

Structure parameters

• Formula: C16 H18 O6
• Calculated formula: C16 H18 O6
• SMILES: O=C1O[C@@]2(O[C@@H](C([C@@H]2C(=O)O)(C)C)C)c2c(cc(O)cc12)C.O=C1O[C@]2(O[C@H](C([C@H]2C(=O)O)(C)C)C)c2c(cc(O)cc12)C
• Title of publication: Total Synthesis and Structural Reassignment of (±)-Cereoanhydride.
• Authors of publication: Ren, Zhiqiang; Hao, Yu; Hu, Xiangdong
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 19
• Pages of publication: 4958 - 4961
• a: 11.97 ± 0.006 Å
• b: 16 ± 0.008 Å
• c: 8.19 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1568.5 ± 1.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0708
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.1197
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No