Information card for entry 4033995

Structure parameters

• Formula: C14 H18 O3
• Calculated formula: C14 H18 O3
• SMILES: C=CC[C@@]12CC(=O)[C@@H]([C@@H]1C[C@@H]1[C@H]2COC1=O)C.C=CC[C@]12CC(=O)[C@H]([C@H]1C[C@H]1[C@@H]2COC1=O)C
• Title of publication: Formal Synthesis of (±)-Pentalenolactone A Methyl Ester.
• Authors of publication: Niu, Guang-Hao; Liu, Pin-Heng; Hung, Wei-Chun; Tseng, Ping-Yao; Chuang, Gary Jing
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 16
• Pages of publication: 10172 - 10182
• a: 6.5759 ± 0.0001 Å
• b: 7.0819 ± 0.0001 Å
• c: 13.0369 ± 0.0003 Å
• α: 90.667 ± 0.001°
• β: 99.802 ± 0.001°
• γ: 100.196 ± 0.001°
• Cell volume: 588.269 ± 0.018 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0412
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.1017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No