Information card for entry 7159419

Structure parameters

• Chemical name: 1-[2-deoxy-3,5-bis-O-(4-methylbenzoyl)-β-D-erythro-pentofuranosyl]-(S)-5-benzyloxyazepan-2-one
• Formula: C34 H37 N O7
• Calculated formula: C34 H37 N O7
• Title of publication: Seven-membered ring nucleobases as inhibitors of human cytidine deaminase and APOBEC3A.
• Authors of publication: Kurup, Harikrishnan M.; Kvach, Maksim V.; Harjes, Stefan; Jameson, Geoffrey B.; Harjes, Elena; Filichev, Vyacheslav V.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 24
• Pages of publication: 5117 - 5128
• a: 33.3058 ± 0.0016 Å
• b: 5.5217 ± 0.0003 Å
• c: 17.9538 ± 0.0008 Å
• α: 90°
• β: 106.418 ± 0.002°
• γ: 90°
• Cell volume: 3167.2 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0582
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1439
• Weighted residual factors for all reflections included in the refinement: 0.1481
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No