Information card for entry 7229763

Structure parameters

• Chemical name: (2R,6aR,11aS)-methyl 7-methyl-8-oxo-4-(1-phenylethyl) 1H,4-diazabicyclo[5.4.0]undec- 5,9-dione carboxylate
• Formula: C19 H24 N2 O5
• Calculated formula: C19 H24 N2 O5
• SMILES: N1[C@H](CN(C(=O)[C@@H]2[C@@H](C)OC(=O)C[C@@H]12)[C@@H](C)c1ccccc1)C(=O)OC
• Title of publication: An unexpected re-arrangement of the antibiotic carbapenem core to new 1,4-diazepin-5-one scaffolds
• Authors of publication: Peters, Byron K.; Razuwika, Rufaro; Samipillai, Marivel; Arvidsson, Per I.; Kruger, Hendrik G.; Govender, Thavendran; Naicker, Tricia
• Journal of publication: RSC Advances
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 1
• Pages of publication: 190
• a: 5.0492 ± 0.0004 Å
• b: 10.1001 ± 0.0008 Å
• c: 35.494 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1810.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0427
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.1116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No