Information card for entry 1513357

Structure parameters

• Formula: C17 H17 Cl N2 O5
• Calculated formula: C17 H17 Cl N2 O5
• SMILES: Clc1[nH]c(/C=C(c2occ(n2)[C@H]2OC(=O)C=C(OC)[C@H]2C)\CO)cc1
• Title of publication: Pyrronazols, Metabolites from the Myxobacteria Nannocystis pusilla and N. exedens, Are Unusual Chlorinated Pyrone-Oxazole-Pyrroles.
• Authors of publication: Jansen, Rolf; Sood, Sakshi; Huch, Volker; Kunze, Brigitte; Stadler, Marc; Müller, Rolf
• Journal of publication: Journal of natural products
• Year of publication: 2014
• Journal volume: 77
• Journal issue: 2
• Pages of publication: 320 - 326
• a: 7.6925 ± 0.0007 Å
• b: 10.9091 ± 0.0008 Å
• c: 10.288 ± 0.0008 Å
• α: 90°
• β: 90.238 ± 0.005°
• γ: 90°
• Cell volume: 863.34 ± 0.12 ų
• Cell temperature: 132 ± 2 K
• Ambient diffraction temperature: 132 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0393
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No