Information card for entry 7150773

Structure parameters

• Formula: C14 H15 I O7 S
• Calculated formula: C14 H15 I O7 S
• SMILES: Ic1c2[C@H]([C@@H](C(=O)Oc2ccc1OS(=O)(=O)C)C(=O)OCC)C.Ic1c2[C@@H]([C@H](C(=O)Oc2ccc1OS(=O)(=O)C)C(=O)OCC)C
• Title of publication: The coumarin→indole transformation—a method for preparing 4-halo-5-hydroxyindoles from coumarins
• Authors of publication: Stoffman, Elia J. L.; Clive, Derrick L. J.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2009
• Journal volume: 7
• Journal issue: 23
• Pages of publication: 4862 - 4870
• a: 10.4694 ± 0.0005 Å
• b: 8.8437 ± 0.0004 Å
• c: 17.8168 ± 0.0008 Å
• α: 90°
• β: 93.3313 ± 0.0005°
• γ: 90°
• Cell volume: 1646.84 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0208
• Residual factor for significantly intense reflections: 0.0195
• Weighted residual factors for significantly intense reflections: 0.0494
• Weighted residual factors for all reflections included in the refinement: 0.0504
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No