Information card for entry 1513140

Structure parameters

• Formula: C17 H17 N O4
• Calculated formula: C17 H17 N O4
• SMILES: N1(C(=O)[C@]23[C@@H](C(=O)CC[C@]2(c2ccccc2C3=O)C)[C@@H]1O)C.N1(C(=O)[C@@]23[C@H](C(=O)CC[C@@]2(c2ccccc2C3=O)C)[C@H]1O)C
• Title of publication: Synthesis of the Tetracyclic Core of Exiguaquinol
• Authors of publication: Schwarzwalder, Gregg M.; Steinhardt, Sarah E.; Pham, Hung V.; Houk, K. N.; Vanderwal, Christopher D.
• Journal of publication: Organic Letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 23
• Pages of publication: 6014
• a: 6.486 ± 0.003 Å
• b: 7.921 ± 0.003 Å
• c: 27.059 ± 0.011 Å
• α: 90°
• β: 90.113 ± 0.005°
• γ: 90°
• Cell volume: 1390.2 ± 1 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 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: 0.0787
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.1214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No