Information card for entry 1549374

Structure parameters

• Chemical name: Pyxidicycline B
• Formula: C22 H17 N O9
• Calculated formula: C22 H15 N O9
• SMILES: O=c1n(c(c2c(c1)cc1C(=O)c3cccc(O)c3C(=O)c1c2O)C)CCOC=O.O=CO
• Title of publication: Self-resistance guided genome mining uncovers new topoisomerase inhibitors from myxobacteria.
• Authors of publication: Panter, Fabian; Krug, Daniel; Baumann, Sascha; Müller, Rolf
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 21
• Pages of publication: 4898 - 4908
• a: 7.0902 ± 0.0012 Å
• b: 7.9097 ± 0.0015 Å
• c: 17.33 ± 0.003 Å
• α: 89.561 ± 0.013°
• β: 84.797 ± 0.011°
• γ: 74.655 ± 0.012°
• Cell volume: 933.2 ± 0.3 ų
• Cell temperature: 172 ± 2 K
• Ambient diffraction temperature: 172 ± 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: 0.2936
• Residual factor for significantly intense reflections: 0.1357
• Weighted residual factors for significantly intense reflections: 0.3337
• Weighted residual factors for all reflections included in the refinement: 0.3784
• Goodness-of-fit parameter for all reflections included in the refinement: 1.614
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No