Information card for entry 4128153

Structure parameters

• Formula: C13 H21 N O2
• Calculated formula: C13 H21 N O2
• SMILES: O=C1NC=CCC(=O)CCCCCCCC1
• Title of publication: Anomalous Chromophore Disruption Enables an Eight-Step Synthesis and Stereochemical Reassignment of (+)-Marineosin A.
• Authors of publication: Feng, Zhengao; Allred, Tyler K.; Hurlow, Evan E.; Harran, Patrick G.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 6
• Pages of publication: 2274 - 2278
• a: 9.7653 ± 0.0009 Å
• b: 9.7181 ± 0.0009 Å
• c: 13.3075 ± 0.0012 Å
• α: 90°
• β: 98.833 ± 0.001°
• γ: 90°
• Cell volume: 1247.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0454
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No