Information card for entry 1503534

Structure parameters

• Formula: C14 H25 N O6 S
• Calculated formula: C14 H25 N O6 S
• SMILES: S(C(C)(C)C)C[C@H](N1[C@](O)(C)[C@](OC)(OC1=O)C)C(=O)OC
• 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: 9.6167 ± 0.0007 Å
• b: 11.4223 ± 0.0008 Å
• c: 15.7554 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1730.6 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0659
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.1045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No