Information card for entry 4128096

Structure parameters

• Formula: C18 H28 O3
• Calculated formula: C18 H28 O3
• SMILES: O1[C@@]23OC([C@@H]1CC[C@]2([C@@H]1CCCC(=O)[C@]1(CC3)C)C)(C)C.O1[C@]23OC([C@H]1CC[C@@]2([C@H]1CCCC(=O)[C@@]1(CC3)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: 7.0924 ± 0.0004 Å
• b: 10.832 ± 0.0005 Å
• c: 11.3981 ± 0.0006 Å
• α: 68.891 ± 0.004°
• β: 74.979 ± 0.004°
• γ: 85.849 ± 0.004°
• Cell volume: 788.77 ± 0.08 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0528
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1228
• Weighted residual factors for all reflections included in the refinement: 0.1285
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No