Information card for entry 4028849

Structure parameters

• Formula: C21 H25 N O3
• Calculated formula: C21 H25 N O3
• SMILES: O1[C@@H]([C@@H](N(Cc2ccccc2)[C@@H](c2ccccc2)C)CC1=O)[C@@H](O)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: 10.6664 ± 0.0012 Å
• b: 7.2589 ± 0.0009 Å
• c: 11.7104 ± 0.0014 Å
• α: 90°
• β: 98.315 ± 0.006°
• γ: 90°
• Cell volume: 897.16 ± 0.19 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: 0.0798
• Residual factor for significantly intense reflections: 0.0658
• Weighted residual factors for all reflections: 0.1572
• Weighted residual factors for significantly intense reflections: 0.1478
• Weighted residual factors for all reflections included in the refinement: 0.1572
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9178
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No