Information card for entry 4033993

Structure parameters

• Formula: C14 H18 O3
• Calculated formula: C14 H18 O3
• SMILES: O=C1[C@H](C)[C@@H]2[C@](C1)([C@@H]1[C@H](C2)C(=O)OC1)CC=C.O=C1[C@@H](C)[C@H]2[C@@](C1)([C@H]1[C@@H](C2)C(=O)OC1)CC=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: 6.4887 ± 0.0004 Å
• b: 7.174 ± 0.0004 Å
• c: 25.6544 ± 0.0015 Å
• α: 90°
• β: 93.117 ± 0.004°
• γ: 90°
• Cell volume: 1192.44 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0558
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No