Information card for entry 4033994

Structure parameters

• Formula: C14 H17 O2
• Calculated formula: C14 H17 O2
• 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: 7.6989 ± 0.0002 Å
• b: 14.1778 ± 0.0003 Å
• c: 12.0083 ± 0.0003 Å
• α: 90°
• β: 105.433 ± 0.002°
• γ: 90°
• Cell volume: 1263.48 ± 0.05 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: 0.16
• Residual factor for significantly intense reflections: 0.1031
• Weighted residual factors for significantly intense reflections: 0.2106
• Weighted residual factors for all reflections included in the refinement: 0.2306
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No