Information card for entry 4128156

Structure parameters

• Formula: C13 H19 N O
• Calculated formula: C13 H19 N O
• SMILES: O=C1c2c([nH]cc2)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: 9.422 ± 0.0003 Å
• b: 9.3471 ± 0.0003 Å
• c: 12.8767 ± 0.0005 Å
• α: 90°
• β: 99.966 ± 0.002°
• γ: 90°
• Cell volume: 1116.92 ± 0.07 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: 0.042
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.0934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No