Information card for entry 1504850

Structure parameters

• Formula: C26 H41 N O15
• Calculated formula: C26 H41 N O15
• SMILES: O1[C@]2(C[C@H](O)[C@@H](NC(=O)C)[C@@H]1[C@H](O)[C@H](O)CO)C(=O)O[C@@H]1[C@H](C2)[C@@H](O)[C@@H](O[C@@H]1CO)Oc1ccc(OC)cc1.OC.O
• Title of publication: Synthesis of CH2-linked alpha(2,3)sialylgalactose analogue: on the stereoselectivity of the key Ireland-Claisen rearrangement.
• Authors of publication: Watanabe, Toru; Hirai, Go; Kato, Marie; Hashizume, Daisuke; Miyagi, Taeko; Sodeoka, Mikiko
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 19
• Pages of publication: 4167 - 4170
• a: 6.0684 ± 0.0002 Å
• b: 8.3967 ± 0.0003 Å
• c: 29.0292 ± 0.0008 Å
• α: 90°
• β: 95.6566 ± 0.0013°
• γ: 90°
• Cell volume: 1471.97 ± 0.08 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 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: 0.0482
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.0934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No