Information card for entry 1552711

Structure parameters

• Formula: C21 H22 O3 Se
• Calculated formula: C21 H22 O3 Se
• SMILES: [Se]([C@@]1([C@H]2[C@H](OC1=O)C1=C(C(=O)C=C[C@@]1(CC2)C)C)C)c1ccccc1
• Title of publication: Preparation and Phytotoxicity Evaluation of 11,13-Dehydro <i>seco</i>-Guaianolides.
• Authors of publication: Chinchilla, Nuria; Santana, Alejandro; Varela, Rosa M.; Fronczek, Frank R.; Molinillo, José M G; Macías, Francisco A
• Journal of publication: Journal of natural products
• Year of publication: 2019
• Journal volume: 82
• Journal issue: 9
• Pages of publication: 2501 - 2508
• a: 7.7213 ± 0.0003 Å
• b: 10.2396 ± 0.0004 Å
• c: 22.5926 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1786.24 ± 0.12 ų
• Cell temperature: 90 ± 0.5 K
• Ambient diffraction temperature: 90 ± 0.5 K
• Number of distinct elements: 4
• 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: 0.0205
• Residual factor for significantly intense reflections: 0.0185
• Weighted residual factors for significantly intense reflections: 0.0422
• Weighted residual factors for all reflections included in the refinement: 0.0425
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No