Information card for entry 7247098

Structure parameters

• Formula: C27 H22 N2 O10 S2
• Calculated formula: C27 H21.5 N2 O10 S2
• SMILES: S1C(=O)N(C(=O)/C1=C/c1ccc(OC)cc1)[C@@H](C[C@@H](N1C(=O)/C(SC1=O)=C/c1ccc(OC)cc1)C(=O)O)C(=O)O
• Title of publication: Enhancing allosteric inhibition of dihydrodipicolinate synthase through the design and synthesis of novel dimeric compounds
• Authors of publication: Christoff, Rebecca M.; Al Bayer, Mohammad; Soares da Costa, Tatiana P.; Perugini, Matthew A.; Abbott, Belinda M.
• Journal of publication: RSC Medicinal Chemistry
• Year of publication: 2023
• a: 13.0431 ± 0.0006 Å
• b: 15.4223 ± 0.0007 Å
• c: 17.5012 ± 0.0007 Å
• α: 76.057 ± 0.004°
• β: 83.296 ± 0.004°
• γ: 84.321 ± 0.004°
• Cell volume: 3384.2 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1093
• Residual factor for significantly intense reflections: 0.0807
• Weighted residual factors for significantly intense reflections: 0.2365
• Weighted residual factors for all reflections included in the refinement: 0.2641
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No