Information card for entry 7006121

Structure parameters

• Common name: Chisholm 1498
• Formula: C18 H24 O12
• Calculated formula: C18 H24 O12
• SMILES: O=C1O[C@@H](C)C(=O)O[C@H](C)C(=O)O[C@H](C)C(=O)O[C@H](C)C(=O)O[C@H](C)C(=O)O[C@H]1C.O=C1O[C@H](C)C(=O)O[C@@H](C)C(=O)O[C@@H](C)C(=O)O[C@@H](C)C(=O)O[C@@H](C)C(=O)O[C@@H]1C
• Title of publication: 18-membered cyclic esters derived from glycolide and lactide: preparations, structures and coordination to sodium ions.
• Authors of publication: Chisholm, Malcolm H.; Gallucci, Judith C.; Yin, Hongfeng
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 42
• Pages of publication: 4811 - 4821
• a: 8.4322 ± 0.001 Å
• b: 16.513 ± 0.002 Å
• c: 14.964 ± 0.002 Å
• α: 90°
• β: 93.048 ± 0.005°
• γ: 90°
• Cell volume: 2080.7 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0573
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No