Information card for entry 4518896

Structure parameters

• Formula: C19 H28 O6
• Calculated formula: C19 H28 O6
• SMILES: O1C2(OCC1)[C@@]1([C@H]3[C@](C)(CC2)C2(OCCO2)CCC3)[C@](O)(C)C(=O)C1
• Title of publication: Stereoselective Synthesis of trans-Decalin-Based Spirocarbocycles via Photocyclization of 1,2-Diketones
• Authors of publication: Chen, Sijia; Zhang, Zhongchao; Jiang, Chongguo; Zhao, Chunbo; Luo, Haojie; Huang, Jun; Yang, Zhen
• Journal of publication: ACS Omega
• Year of publication: 2021
• a: 8.17106 ± 0.00013 Å
• b: 34.8703 ± 0.0006 Å
• c: 9.23924 ± 0.00015 Å
• α: 90°
• β: 91.1734 ± 0.0015°
• γ: 90°
• Cell volume: 2631.96 ± 0.08 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.035
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No