Information card for entry 1557170

Structure parameters

• Formula: C22 H21 Cl O6
• Calculated formula: C22 H21 Cl O6
• Title of publication: Oxygenated Cyclohexene Derivatives and Other Constituents from the Roots of <i>Monanthotaxis trichocarpa</i>.
• Authors of publication: Maeda, Gasper; van der Wal, Jelle; Gupta, Arvind Kumar; Munissi, Joan J. E.; Orthaber, Andreas; Sunnerhagen, Per; Nyandoro, Stephen S.; Erdélyi, Máté
• Journal of publication: Journal of natural products
• Year of publication: 2020
• a: 5.933 ± 0.0005 Å
• b: 13.4485 ± 0.0011 Å
• c: 12.3282 ± 0.001 Å
• α: 90°
• β: 96.291 ± 0.001°
• γ: 90°
• Cell volume: 977.74 ± 0.14 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123.15 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: 0.0483
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0808
• Weighted residual factors for all reflections included in the refinement: 0.0855
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No