Information card for entry 7133977

Structure parameters

• Common name: chlorobartaphilone A
• Chemical name: '(R)-9-chloro-3,6a-dimethyl-6H-furo[2,3-h]isochromene-6,8(6aH)-dione'
• Formula: C13 H9 Cl O4
• Calculated formula: C13 H9 Cl O4
• Title of publication: Mass-tagged aminated probes for rapid discovery of azaphilic natural products in fungal crude extracts
• Authors of publication: Flon, Victor; Pavesi, Coralie; Oger, Samuel; Leleu, Stéphane; Retailleau, Pascal; Jennings, Laurence K.; Prado, Soizic; Franck, Xavier
• Journal of publication: Chemical Communications
• Year of publication: 2024
• a: 5.3067 ± 0.0004 Å
• b: 9.1631 ± 0.0007 Å
• c: 12.2106 ± 0.0009 Å
• α: 90°
• β: 99.671 ± 0.007°
• γ: 90°
• Cell volume: 585.31 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0759
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0709
• Weighted residual factors for all reflections included in the refinement: 0.1016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0521
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No