Information card for entry 4037021

Structure parameters

• Formula: C19 H20 N2 O8
• Calculated formula: C19 H20 N2 O8
• SMILES: c1(cccc2[C@@]([C@H](CC(=O)c12)CC1=C(C(=O)C(=C(C1=O)N)C(=O)N)O)(C)O)O.O
• Title of publication: Fungal Biotransformation of Tetracycline Antibiotics.
• Authors of publication: Shang, Zhuo; Salim, Angela A.; Khalil, Zeinab; Bernhardt, Paul V.; Capon, Robert J.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 15
• Pages of publication: 6186 - 6194
• a: 8.1814 ± 0.0003 Å
• b: 6.3315 ± 0.0003 Å
• c: 16.7915 ± 0.0011 Å
• α: 90°
• β: 92.691 ± 0.004°
• γ: 90°
• Cell volume: 868.85 ± 0.08 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No