Information card for entry 1554354

Structure parameters

• Formula: C19 H28 O7
• Calculated formula: C19 H26 O7
• SMILES: O.O=C(O[C@@H]1[C@@]23CO[C@@](O)(C4=CC(=O)CC[C@@H]24)[C@@H](O)[C@@H]3C(C)(C)CC1)C
• Title of publication: Structurally diverse diterpenoids from Isodon pharicus
• Authors of publication: Hu, Zheng-Xi; Xu, Hou-Chao; Hu, Kun; Liu, Miao; Li, Xiao-Nian; Li, Xing-Ren; Du, Xue; Zhang, Yong-Hui; Puno, Pema-Tenzin; Sun, Han-Dong
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 15
• Pages of publication: 2379
• a: 6.4711 ± 0.0006 Å
• b: 15.6577 ± 0.0015 Å
• c: 9.2786 ± 0.0009 Å
• α: 90°
• β: 90.334 ± 0.007°
• γ: 90°
• Cell volume: 940.12 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1943
• Residual factor for significantly intense reflections: 0.1909
• Weighted residual factors for significantly intense reflections: 0.4189
• Weighted residual factors for all reflections included in the refinement: 0.4274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.932
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No