Information card for entry 2013699

Structure parameters

• Formula: C21 H21 I O5
• Calculated formula: C21 H21 I O5
• SMILES: IC[C@H]1O[C@@H]2[C@@H](OC(=O)[C@@H]2OCc2ccccc2)[C@H]1OCc1ccccc1
• Title of publication: A comparison of the ring conformational properties of two derivatives prepared from the same diene diacetate precursor
• Authors of publication: Ilia A. Guzei; Robert W. Clark; Steven D. Burke; William T. Lambert
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 12
• Pages of publication: o721 - o723
• a: 6.0077 ± 0.0007 Å
• b: 15.4106 ± 0.0014 Å
• c: 11.0654 ± 0.0013 Å
• α: 90°
• β: 96.066 ± 0.002°
• γ: 90°
• Cell volume: 1018.72 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0379
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0625
• Weighted residual factors for all reflections included in the refinement: 0.0653
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes