Information card for entry 4518229

Structure parameters

• Chemical name: Cromolyn-Mg metal complex
• Formula: C23 H26 Mg O17
• Calculated formula: C23 H26 Mg O17
• SMILES: [Mg](OC(=O)C1Oc2c(C(=O)C=1)c(OCC(O)COc1cccc3OC(=CC(=O)c13)C(=O)[O-])ccc2)([OH2])([OH2])([OH2])([OH2])[OH2].O
• Title of publication: Design of Potential Pharmaceutical-Based Metal Complexes Derived from Cromolyn a Mast Cell Stabilizer
• Authors of publication: Rodríguez, Israel; Flores Bello, Jeaninna; Marie Serrano Valcárcel, Joyce; López-Mejías, Vilmalí
• Journal of publication: ACS Omega
• Year of publication: 2020
• Journal volume: 5
• Journal issue: 46
• Pages of publication: 29714 - 29721
• a: 7.3421 ± 0.0001 Å
• b: 10.3741 ± 0.0001 Å
• c: 16.8517 ± 0.0002 Å
• α: 100.899 ± 0.001°
• β: 98.916 ± 0.001°
• γ: 93.556 ± 0.001°
• Cell volume: 1239.64 ± 0.03 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0482
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1224
• Weighted residual factors for all reflections included in the refinement: 0.1246
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No