Information card for entry 1555529

Structure parameters

• Formula: C21 H31 N O5
• Calculated formula: C21 H31 N O5
• SMILES: O1[C@@]2(NC(=O)C[C@H]2OC)[C@H]2[C@H](C[C@@H]1C)CC/C=C/CCCC(=O)CCC2=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: 11.5555 ± 0.0011 Å
• b: 6.7668 ± 0.0006 Å
• c: 12.9264 ± 0.0014 Å
• α: 90°
• β: 98.846 ± 0.005°
• γ: 90°
• Cell volume: 998.74 ± 0.17 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 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: 0.0312
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0754
• Weighted residual factors for all reflections included in the refinement: 0.0757
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No