Information card for entry 7153985

Structure parameters

• Formula: C21 H31 N O4
• Calculated formula: C21 H31 N O4
• SMILES: N1([C@H]([C@@H](O)C)C(=O)[C@@H](C1=O)C(=O)[C@]1(C)[C@H](C)C=C[C@H]2[C@H]1CC[C@@H](C)C2)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: 7.7003 ± 0.0006 Å
• b: 8.1539 ± 0.0007 Å
• c: 16.0222 ± 0.0013 Å
• α: 90°
• β: 91.409 ± 0.003°
• γ: 90°
• Cell volume: 1005.69 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0637
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No