Information card for entry 1556111

Structure parameters

• Formula: C21 H22 Cl N O5
• Calculated formula: C21 H22 Cl N O5
• SMILES: O1[C@H]([C@H]([C@H]2[C@@H]1OC(=O)C2)c1ccccc1)C(=O)[O-].Clc1ccc(cc1)[C@H]([NH3+])C
• Title of publication: Enantioselective synthesis of furo[2,3-b]furans, a spongiane diterpenoid substructure.
• Authors of publication: Weisser, Roland; Yue, Weimin; Reiser, Oliver
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 24
• Pages of publication: 5353 - 5356
• a: 11.9029 ± 0.0013 Å
• b: 6.4499 ± 0.0004 Å
• c: 13.0137 ± 0.0014 Å
• α: 90°
• β: 99.747 ± 0.013°
• γ: 90°
• Cell volume: 984.67 ± 0.17 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0412
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0634
• Weighted residual factors for all reflections included in the refinement: 0.0658
• Goodness-of-fit parameter for all reflections included in the refinement: 0.894
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No