Information card for entry 7159291

Structure parameters

• Formula: C13 H12 Br N O4
• Calculated formula: C13 H12 Br N O4
• SMILES: O=C1c2cc(ccc2C(=O)N1CCCC(=O)OC)Br
• Title of publication: Tetramate derivatives by chemoselective Dieckmann ring closure of <i>allo</i>-phenylserines, and their antibacterial activity.
• Authors of publication: Saney, Liban; Christensen, Kirsten E.; Genov, Miroslav; Pretsch, Alexander; Pretsch, Dagmar; Moloney, Mark G.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 19
• Pages of publication: 4061 - 4071
• a: 5.6288 ± 0.0006 Å
• b: 8.6039 ± 0.0006 Å
• c: 13.5334 ± 0.001 Å
• α: 101.322 ± 0.006°
• β: 97.846 ± 0.007°
• γ: 91.464 ± 0.007°
• Cell volume: 635.72 ± 0.1 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: 0.0596
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for all reflections: 0.1485
• Weighted residual factors for significantly intense reflections: 0.1396
• Weighted residual factors for all reflections included in the refinement: 0.1485
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9995
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No