Information card for entry 4028848

Structure parameters

• Formula: C22 H26.64 N O2
• Calculated formula: C22 H26.6439 N O2
• SMILES: O(C(=O)C[C@H](N([C@H](C)c1ccccc1)Cc1ccccc1)/C=C\C)C
• Title of publication: Asymmetric Syntheses of Methyl N,O-Diacetyl-d-3-epi-daunosaminide and Methyl N,O-Diacetyl-d-ristosaminide
• Authors of publication: Kristína Csatayová; Stephen G. Davies; J. Gair Ford; James A. Lee; Paul M. Roberts; James E. Thomson
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 12397 - 12408
• a: 8.8277 ± 0.0003 Å
• b: 7.6317 ± 0.0002 Å
• c: 14.3944 ± 0.0004 Å
• α: 90°
• β: 98.519 ± 0.003°
• γ: 90°
• Cell volume: 959.06 ± 0.05 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0397
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for all reflections: 0.097
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9969
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No