Information card for entry 4028214

Structure parameters

• Formula: C23 H27 N O4
• Calculated formula: C23 H27 N O4
• SMILES: O([C@]1([C@@H]([C@@H](N(O)c2ccccc2)C=CC1=O)C)CC)Cc1ccc(OC)cc1.O([C@@]1([C@H]([C@H](N(O)c2ccccc2)C=CC1=O)C)CC)Cc1ccc(OC)cc1
• Title of publication: Synthesis Studies on the Lomaiviticin A Aglycone Core: Development of a Divergent, Two-Directional Strategy
• Authors of publication: Ken S. Feldman; Brandon R. Selfridge
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 4499 - 4511
• a: 13.13 ± 0.005 Å
• b: 8.462 ± 0.002 Å
• c: 18.001 ± 0.004 Å
• α: 90°
• β: 94.05 ± 0.016°
• γ: 90°
• Cell volume: 1995 ± 1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0801
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1507
• Weighted residual factors for all reflections included in the refinement: 0.1656
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No