Information card for entry 4128751

Structure parameters

• Formula: C9 H16 Cl I O2
• Calculated formula: C9 H16 Cl I O2
• SMILES: I/C=C(/C[C@@H](Cl)C[C@](O)(CO)C)C
• Title of publication: A Chlorine-Atom-Controlled Terminal-Epoxide-Initiated Bicyclization Cascade Enables a Synthesis of the Potent Cytotoxins Haterumaimides J and K.
• Authors of publication: Michalak, Sharon E.; Nam, Sangkil; Kwon, David M.; Horne, David A.; Vanderwal, Christopher D.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 23
• Pages of publication: 9202 - 9206
• a: 5.7307 ± 0.0007 Å
• b: 8.2795 ± 0.0011 Å
• c: 24.749 ± 0.003 Å
• α: 90°
• β: 91.3419 ± 0.0017°
• γ: 90°
• Cell volume: 1174 ± 0.3 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.03
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0732
• Weighted residual factors for all reflections included in the refinement: 0.0741
• Goodness-of-fit parameter for all reflections included in the refinement: 1.214
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No