Information card for entry 2234657

Structure parameters

• Chemical name: Dimethyl 1-(3-hydroxy-2-iodo-1-phenylpropyl)-1<i>H</i>-1,2,3-triazole-4,5-dicarboxylate
• Formula: C15 H16 I N3 O5
• Calculated formula: C15 H16 I N3 O5
• SMILES: I[C@@H]([C@@H](n1nnc(c1C(=O)OC)C(=O)OC)c1ccccc1)CO.I[C@H]([C@H](n1nnc(c1C(=O)OC)C(=O)OC)c1ccccc1)CO
• Title of publication: Dimethyl 1-(3-hydroxy-2-iodo-1-phenylpropyl)-1<i>H</i>-1,2,3-triazole-4,5-dicarboxylate
• Authors of publication: Fun, Hoong-Kun; Chia, Tze Shyang; Archana, Sivasubramanian; Dinesh, Murugan; Ponnuswamy, Alagusundaram
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1559
• a: 8.0504 ± 0.0003 Å
• b: 9.6941 ± 0.0004 Å
• c: 11.1893 ± 0.0004 Å
• α: 106.426 ± 0.001°
• β: 91.798 ± 0.001°
• γ: 98.606 ± 0.001°
• Cell volume: 825.65 ± 0.05 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0151
• Residual factor for significantly intense reflections: 0.0147
• Weighted residual factors for significantly intense reflections: 0.038
• Weighted residual factors for all reflections included in the refinement: 0.0382
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes