Information card for entry 1518299

Structure parameters

• Formula: C22 H28 O8
• Calculated formula: C22 H28 O8
• SMILES: C1CCC([C@@H]2[C@@H](C(=O)OC)OC(=O)[C@]12C(=C\1C=C(C(=O)O1)C(C)C)/C(=O)OC)(C)C
• Title of publication: A New Bis-seco-abietane Diterpenoid from Hyptis crenata Pohl ex Benth.
• Authors of publication: Yun, Young Sook; Fukaya, Haruhiko; Nakane, Takahisa; Takano, Akihito; Takahashi, Shigeru; Takahashi, Yuji; Inoue, Hideshi
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 23
• Pages of publication: 6188
• a: 9.7368 ± 0.0011 Å
• b: 10.0377 ± 0.0011 Å
• c: 10.8538 ± 0.0012 Å
• α: 90°
• β: 98.496 ± 0.0013°
• γ: 90°
• Cell volume: 1049.2 ± 0.2 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 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: 0.034
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0708
• Weighted residual factors for all reflections included in the refinement: 0.0726
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No