Information card for entry 4028726

Structure parameters

• Formula: C13 H18 O6
• Calculated formula: C13 H18 O6
• SMILES: C1(=O)CO[C@@]2([C@@]3([C@H]1C[C@@H]3C(C)(C)O2)C(=O)OC)OC.C1(=O)CO[C@]2([C@@]3([C@H](C(C)(C)O2)C[C@H]13)C(=O)OC)OC
• Title of publication: An Unusual Fragmentation of Oxetane-Embedded Tetracyclic Ketal Systems
• Authors of publication: G. Hari Mangeswara Rao; Faiz Ahmed Khan
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 11092 - 11095
• a: 11.8699 ± 0.0012 Å
• b: 27.928 ± 0.003 Å
• c: 7.6424 ± 0.0007 Å
• α: 90°
• β: 90.309 ± 0.002°
• γ: 90°
• Cell volume: 2533.4 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.1359
• Residual factor for significantly intense reflections: 0.0826
• Weighted residual factors for significantly intense reflections: 0.1329
• Weighted residual factors for all reflections included in the refinement: 0.1679
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No