Information card for entry 1503532

Structure parameters

• Formula: C10 H15 N O6
• Calculated formula: C10 H15 N O6
• SMILES: O=C1O[C@@](OC)([C@@](N1C(=C)C(=O)OC)(O)C)C
• Title of publication: A biomimetic approach to lanthionines.
• Authors of publication: Aydillo, Carlos; Avenoza, Alberto; Busto, Jesús H; Jiménez-Osés, Gonzalo; Peregrina, Jesús M; Zurbano, María M
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 1
• Pages of publication: 334 - 337
• a: 7.7103 ± 0.0003 Å
• b: 13.3553 ± 0.0004 Å
• c: 11.7923 ± 0.0004 Å
• α: 90°
• β: 100.094 ± 0.002°
• γ: 90°
• Cell volume: 1195.5 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0322
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0768
• Weighted residual factors for all reflections included in the refinement: 0.0782
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No