Information card for entry 1564534

Structure parameters

• Chemical name: (1R,2S,3R)-3-chloro-2,6,7-trihydroxy-1-methoxy-3-methyl-2,3-dihydro-1H-benzo[a]fluorene-4,11-dione
• Formula: C19 H17 Cl O7
• Calculated formula: C19 H17 Cl O7
• SMILES: Cl[C@]1(C(=O)c2cc(O)c3c(C(=O)c4c3c(O)ccc4)c2[C@@H](OC)[C@@H]1O)C.O
• Title of publication: Discovery of an Unexpected 1,4-Oxazepine-Linked <i>seco</i>-Fluostatin Heterodimer by Inactivation of the Oxidoreductase-Encoding Gene <i>flsP</i>.
• Authors of publication: Huang, Chunshuai; Yang, Chunfang; Zhang, Wenjun; Zhang, Liping; Zhu, Yiguang; Zhang, Changsheng
• Journal of publication: Journal of natural products
• Year of publication: 2021
• Journal volume: 84
• Journal issue: 8
• Pages of publication: 2336 - 2344
• a: 6.86876 ± 0.00005 Å
• b: 11.85008 ± 0.00007 Å
• c: 21.0751 ± 0.0001 Å
• α: 90°
• β: 98.179 ± 0.0005°
• γ: 90°
• Cell volume: 1697.97 ± 0.018 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 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: 0.028
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.075
• Weighted residual factors for all reflections included in the refinement: 0.0752
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No