Information card for entry 1548122

Structure parameters

• Common name: Polystachyne H
• Formula: C20 H20 O6
• Calculated formula: C20 H20 O6
• SMILES: O[C@@]12C=CC=C3[C@]1(CC[C@H]1[C@@]3(C[C@@H](OC1=O)c1ccoc1)C)COC2=O
• Title of publication: neo-Clerodane Diterpenoids from Salvia polystachya Stimulate the Expression of Extracellular Matrix Components in Human Dermal Fibroblasts.
• Authors of publication: Bautista, Elihú; Ortiz-Pastrana, Naytzé; Pastor-Palacios, Guillermo; Montoya-Contreras, Angélica; Toscano, Rubén A; Morales-Jiménez, Jesús; Salazar-Olivo, Luis A; Ortega, Alfredo
• Journal of publication: Journal of natural products
• Year of publication: 2017
• Journal volume: 80
• Journal issue: 11
• Pages of publication: 3003 - 3009
• a: 7.7431 ± 0.0007 Å
• b: 14.6879 ± 0.0014 Å
• c: 14.9959 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1705.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0287
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.075
• Weighted residual factors for all reflections included in the refinement: 0.0753
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No