Information card for entry 7153986

Structure parameters

• Formula: C26 H38 Cl3 N O5
• Calculated formula: C26 H38 Cl3 N O5
• SMILES: ClC(Cl)Cl.O=C1N([C@H]([C@]2(O)OOC([C@H]3[C@@H]4C=C[C@@H]5C[C@@H](CC[C@H]5[C@@]4(C(=O)[C@@]123)C)C)(C)C)C(C)C)C
• Title of publication: Total synthesis and biological studies of cryptocin and derivatives of equisetin and fusarisetin A.
• Authors of publication: Kong, Lili; Rao, Mingjin; Ou, Jinjie; Yin, Jun; Lu, Weiqiang; Liu, Mingyao; Pang, Xiufeng; Gao, Shuanhu
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 38
• Pages of publication: 7591 - 7597
• a: 11.8362 ± 0.0005 Å
• b: 12.2518 ± 0.0005 Å
• c: 19.0137 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2757.27 ± 0.19 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: 0.1166
• Residual factor for significantly intense reflections: 0.0955
• Weighted residual factors for significantly intense reflections: 0.2488
• Weighted residual factors for all reflections included in the refinement: 0.272
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No