Information card for entry 4128097

Structure parameters

• Formula: C28.5 H39 Cl N O2
• Calculated formula: C28.5 H39 Cl N O2
• Title of publication: Total Synthesis of Paspaline A and Emindole PB Enabled by Computational Augmentation of a Transform-Guided Retrosynthetic Strategy.
• Authors of publication: Kim, Daria E.; Zweig, Joshua E.; Newhouse, Timothy R.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 4
• Pages of publication: 1479 - 1483
• a: 11.4162 ± 0.0003 Å
• b: 13.3892 ± 0.0004 Å
• c: 18.7283 ± 0.0005 Å
• α: 75.681 ± 0.002°
• β: 81.697 ± 0.002°
• γ: 89.964 ± 0.002°
• Cell volume: 2742.85 ± 0.13 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0582
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1574
• Weighted residual factors for all reflections included in the refinement: 0.1592
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No