Information card for entry 2005107

Structure parameters

• Chemical name: (1R,3S,4R,5S,6S,7R,8S)-4-chloromethyl-3,4-diyhdroxy- 8-(4-hydroxymethacrylate)-1H,5H,6H,7H-guaia-10(14),11(13)-dien-6,12-olide,
• Formula: C19 H23 Cl O7
• Calculated formula: C19 H23 Cl O7
• SMILES: OCC(=C)C(=O)O[C@H]1CC(=C)[C@H]2[C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)[C@@]([C@H](C2)O)(O)CCl
• Title of publication: Absolute Configuration of Chlorojanerin, a Chlorine-Containing Guaianolide from <i>Centaurea scoparia</i>
• Authors of publication: Mattern, G.; Weckert, E.; Youssef, D.; Frahm, A. W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 7
• Pages of publication: 1791 - 1793
• a: 8.193 ± 0.005 Å
• b: 10.546 ± 0.006 Å
• c: 11.092 ± 0.006 Å
• α: 90°
• β: 103.21 ± 0.04°
• γ: 90°
• Cell volume: 933 ± 0.9 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0381
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for all reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0366
• Goodness-of-fit parameter for all reflections: 2.27
• Goodness-of-fit parameter for significantly intense reflections: 2.34
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No