Information card for entry 1548835

Structure parameters

• Formula: C23 H23 N O4
• Calculated formula: C23 H23 N O4
• SMILES: O1c2ccc3oc(c(c3c2CN(C1)CC1CC1)C(=O)OCC)c1ccccc1
• Title of publication: Identification of Novel Coumestan Derivatives as Polyketide Synthase 13 Inhibitors against Mycobacterium tuberculosis.
• Authors of publication: Zhang, Wei; Lun, Shichun; Wang, Shu-Huan; Jiang, Xing-Wu; Yang, Fan; Tang, Jie; Manson, Abigail L.; Earl, Ashlee M.; Gunosewoyo, Hendra; Bishai, William R.; Yu, Li-Fang
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2018
• a: 12.8609 ± 0.0017 Å
• b: 16.719 ± 0.002 Å
• c: 8.987 ± 0.0012 Å
• α: 90°
• β: 99.434 ± 0.003°
• γ: 90°
• Cell volume: 1906.3 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0802
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1273
• Weighted residual factors for all reflections included in the refinement: 0.1439
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No