Information card for entry 4023608

Structure parameters

• Formula: C22 H23 N O5
• Calculated formula: C22 H23 N O5
• SMILES: O[C@@H]([C@@](C(OC)OC)(C)c1ccc2ccccc2c1)c1ccc(N(=O)=O)cc1.O[C@H]([C@](C(OC)OC)(C)c1ccc2ccccc2c1)c1ccc(N(=O)=O)cc1
• Title of publication: Germanium(II)-Mediated Reductive Cross-Aldol Reaction of Bromoaldehydes with Aldehydes: NMR Studies and ab Initio Calculations
• Authors of publication: Shin-ya Tanaka; Nobuo Tagashira; Kouji Chiba; Makoto Yasuda; Akio Baba
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 6312 - 6320
• a: 10.3715 ± 0.0015 Å
• b: 14.02 ± 0.002 Å
• c: 7.6066 ± 0.0012 Å
• α: 102.699 ± 0.013°
• β: 97.108 ± 0.014°
• γ: 109.078 ± 0.012°
• Cell volume: 996.6 ± 0.3 ų
• Cell temperature: 296.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for all reflections included in the refinement: 0.0647
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No