Information card for entry 1503535

Structure parameters

• Formula: C17 H29 N O6 S
• Calculated formula: C17 H29 N O6 S
• SMILES: S([C@H]([C@@H](N1[C@](O)(C)[C@@](OC1=O)(OC)C)C(=O)OC)C)C1CCCCC1
• 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: 6.5524 ± 0.0002 Å
• b: 10.82 ± 0.0003 Å
• c: 28.23 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2001.42 ± 0.1 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: 0.0575
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1095
• Weighted residual factors for all reflections included in the refinement: 0.1164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No