Information card for entry 1545316

Structure parameters

• Formula: C14 H14 N2 O3 S2
• Calculated formula: C14 H14 N2 O3 S2
• SMILES: S=C1N2[C@H](SC[C@@H]2C(=O)N1Cc1cc2OCOc2cc1)C.S=C1N2[C@@H](SC[C@H]2C(=O)N1Cc1cc2OCOc2cc1)C
• Title of publication: (+)-Meyeniins A-C, Novel Hexahydroimidazo[1,5-c]thiazole Derivatives from the Tubers of Lepidium meyenii: Complete Structural Elucidation by Biomimetic Synthesis and Racemic Crystallization.
• Authors of publication: Zhou, Min; Ma, Hang-Ying; Liu, Zhi-Hua; Yang, Guang-Yu; Du, Gang; Ye, Yan-Qing; Li, Gan-Peng; Hu, Qiu-Fen
• Journal of publication: Journal of agricultural and food chemistry
• Year of publication: 2017
• a: 13.0549 ± 0.0013 Å
• b: 6.8643 ± 0.0007 Å
• c: 15.8088 ± 0.0015 Å
• α: 90°
• β: 97.519 ± 0.002°
• γ: 90°
• Cell volume: 1404.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0347
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.0835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No