Information card for entry 1515648

Structure parameters

• Formula: C20 H20 N2 O4
• Calculated formula: C20 H20 N2 O4
• SMILES: o1nc(OCc2ccccc2)c2c1[C@H](N(C)C)[C@@H]1CC=CC(=C1C2=O)O
• Title of publication: A practical, convergent route to the key precursor to the tetracycline antibiotics.
• Authors of publication: Kummer, David A.; Li, Derun; Dion, Amelie; Myers, Andrew G.
• Journal of publication: Chemical science (Royal Society of Chemistry : 2010)
• Year of publication: 2011
• Journal volume: 2
• Journal issue: 9
• Pages of publication: 1710 - 1718
• a: 6.4713 ± 0.0002 Å
• b: 12.2439 ± 0.0003 Å
• c: 21.5133 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1704.58 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0257
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for significantly intense reflections: 0.0695
• Weighted residual factors for all reflections included in the refinement: 0.0696
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No