Information card for entry 1520218

Structure parameters

• Common name: adametizine A
• Chemical name: (3S,4S,7aS,8R,11R,11aR,12aR)-11-chloro-8,11a-dihydroxy-3-(2-hydroxy-3,4-dimethoxyphenyl)-14-methyl-3,4,7a,8,11a,12-hexahydro-4,12a-(epiminomethano)benzo[5,6][1,2]oxazino[3,2-c][1,2,4]dithiazepine-5,13(11H)-dione ?
• Formula: C21 H27 Cl N2 O10 S2
• Calculated formula: C21 H27 Cl N2 O10 S2
• SMILES: S1S[C@@H]([C@H]2N(C(=O)[C@@]31N(O[C@@H]1[C@](O)(C3)[C@H](Cl)C=C[C@H]1O)C2=O)C)c1c(O)c(OC)c(OC)cc1.O.O
• Title of publication: Bisthiodiketopiperazines and Acorane Sesquiterpenes Produced by the Marine-Derived Fungus Penicillium adametzioides AS-53 on Different Culture Media.
• Authors of publication: Liu, Yang; Li, Xiao-Ming; Meng, Ling-Hong; Jiang, Wen-Li; Xu, Gang-Ming; Huang, Cai-Guo; Wang, Bin-Gui
• Journal of publication: Journal of natural products
• Year of publication: 2015
• Journal volume: 78
• Journal issue: 6
• Pages of publication: 1294 - 1299
• a: 12.1222 ± 0.0009 Å
• b: 12.1222 ± 0.0011 Å
• c: 16.3859 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2407.9 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.0854
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No