Information card for entry 1503003

Structure parameters

• Formula: C52 H60 O8
• Calculated formula: C52 H60 O8
• SMILES: O(C1[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)C(OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)C(=O)O[C@H]1C[C@H](CC[C@@H]1C(C)C)C
• Title of publication: Intramolecular alpha-glucosaminidation: synthesis of mycothiol.
• Authors of publication: Ajayi, Kehinde; Thakur, Vinay V.; Lapo, Robert C.; Knapp, Spencer
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 11
• Pages of publication: 2630 - 2633
• a: 16.7347 ± 0.0005 Å
• b: 8.7664 ± 0.0003 Å
• c: 17.2571 ± 0.0005 Å
• α: 90°
• β: 117.845 ± 0.001°
• γ: 90°
• Cell volume: 2238.54 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0523
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1061
• Weighted residual factors for all reflections included in the refinement: 0.1079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No