Information card for entry 1555527

Structure parameters

• Formula: C21 H33 N O5
• Calculated formula: C21 H33 N O5
• SMILES: [C@@]12([C@@H](CC(=O)N1)OC)[C@H]1[C@H](C[C@@H](O2)C)CCCCCCCC(=O)CCC1=O
• Title of publication: Total Synthesis of the Proposed Structure of Marineosin A.
• Authors of publication: Xu, Bing; Li, Guang; Li, Jing; Shi, Yian
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 9
• Pages of publication: 2028 - 2031
• a: 11.42 ± 0.0006 Å
• b: 19.1624 ± 0.001 Å
• c: 9.3685 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2050.2 ± 0.2 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0407
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No