Information card for entry 4128095

Structure parameters

• Formula: C28 H39 N O3
• Calculated formula: C28 H39 N O3
• SMILES: O[C@@]1([C@@]2(CC[C@]34OC([C@H](O3)CC[C@@]4([C@H]2CC[C@@H]1Cc1c[nH]c2c1cccc2)C)(C)C)C)C.O[C@]1([C@]2(CC[C@@]34OC([C@@H](O3)CC[C@]4([C@@H]2CC[C@H]1Cc1c[nH]c2c1cccc2)C)(C)C)C)C
• 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: 12.1326 ± 0.0011 Å
• b: 13.0622 ± 0.001 Å
• c: 15.0649 ± 0.0011 Å
• α: 90°
• β: 98.628 ± 0.007°
• γ: 90°
• Cell volume: 2360.4 ± 0.3 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.0945
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1757
• Weighted residual factors for all reflections included in the refinement: 0.1859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No