Information card for entry 1566300

Structure parameters

• Formula: C14 H14 O4
• Calculated formula: C14 H14 O4
• SMILES: Oc1c(c2oc(=O)c(cc2c(c1)C(C)C)C)C=O
• Title of publication: Cadinane-Type Sesquiterpenoids with Cytotoxic Activity from the Infected Stems of the Semi-mangrove <i>Hibiscus tiliaceus</i>.
• Authors of publication: Chen, De-Li; Chen, Mei-Ying; Hou, Yong; Wang, Can-Hong; Sun, Zhao-Cui; Yang, Yun; Liang, Han-Qiao; Ma, Guo-Xu; Xu, Xu-Dong; Wei, Jian-He
• Journal of publication: Journal of natural products
• Year of publication: 2022
• Journal volume: 85
• Journal issue: 1
• Pages of publication: 127 - 135
• a: 14.0059 ± 0.0012 Å
• b: 12.3372 ± 0.0009 Å
• c: 7.0592 ± 0.0006 Å
• α: 90°
• β: 100.903 ± 0.008°
• γ: 90°
• Cell volume: 1197.77 ± 0.17 ų
• Cell temperature: 112.35 ± 0.1 K
• Ambient diffraction temperature: 112.35 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1613
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.0919
• Weighted residual factors for all reflections included in the refinement: 0.1219
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No