Information card for entry 4518895

Structure parameters

• Formula: C24 H36 O6
• Calculated formula: C24 H36 O6
• SMILES: O[C@]1(C(=O)C[C@@]21[C@@H]1CCCC3(OCCO3)[C@]1(CCC12OCCO1)C)C1CCCCC1
• 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: 8.08181 ± 0.00013 Å
• b: 10.73068 ± 0.00014 Å
• c: 24.3476 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2111.5 ± 0.06 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0283
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0731
• Weighted residual factors for all reflections included in the refinement: 0.0734
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No