Information card for entry 7150144

Structure parameters

• Common name: Glytham
• Chemical name: (4aR*,4bR*,8aS*,8bS*)-[6a-(Hydroxymethyl)hexahydro-2H,6H-1,4,5,8-tetraoxa- 6b,8c-diazadicyclopent[cd,ij]-s-indacen-2(3H)-yl]methanol
• Formula: C12 H18 N2 O6
• Calculated formula: C12 H18 N2 O6
• SMILES: [C@@H]12N3C(CO1)(CO[C@H]3[C@H]1N3C(CO1)(CO[C@H]23)CO)CO
• Title of publication: Polycyclic compounds from aminopolyols and alpha-dicarbonyls: structure and application in the synthesis of exoditopic ligands.
• Authors of publication: Giovenzana, Giovanni B.; Palmisano, Giovanni; Del Grosso, Erika; Giovannelli, Lorella; Penoni, Andrea; Pilati, Tullio
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2005
• Journal volume: 3
• Journal issue: 8
• Pages of publication: 1489 - 1494
• a: 6.2236 ± 0.0012 Å
• b: 9.575 ± 0.002 Å
• c: 10.455 ± 0.002 Å
• α: 90°
• β: 92.63 ± 0.01°
• γ: 90°
• Cell volume: 622.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0373
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0944
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No