Information card for entry 1515647

Structure parameters

• Formula: C20 H18 N2 O4
• Calculated formula: C20 H18 N2 O4
• SMILES: O=C(N)c1c(O)c(N(C)C)c2cccc3c2c1OC(O3)c1ccccc1
• 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: 8.4645 ± 0.0018 Å
• b: 9.265 ± 0.002 Å
• c: 13.88 ± 0.003 Å
• α: 101.3 ± 0.015°
• β: 98.534 ± 0.014°
• γ: 106.22 ± 0.014°
• Cell volume: 1000.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1916
• Residual factor for significantly intense reflections: 0.0895
• Weighted residual factors for significantly intense reflections: 0.1646
• Weighted residual factors for all reflections included in the refinement: 0.1873
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No