Information card for entry 1503533

Structure parameters

• Formula: C12 H19 N O6
• Calculated formula: C12 H19 N O6
• SMILES: O[C@@]1(N(C(=C\CC)/C(=O)OC)C(=O)O[C@]1(OC)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: 9.1136 ± 0.0006 Å
• b: 11.9642 ± 0.0008 Å
• c: 13.0996 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1428.34 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0628
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1203
• Weighted residual factors for all reflections included in the refinement: 0.1302
• 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: No
• Has Fobs: No