Information card for entry 7159301

Structure parameters

• Formula: C13 H14 N2 O3
• Calculated formula: C13 H14 N2 O3
• SMILES: O=C1N2CC[C@@H]([C@@H]2c2cccc(c12)N)C(=O)OC.O=C1N2CC[C@H]([C@H]2c2cccc(c12)N)C(=O)OC
• 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: 11.4163 ± 0.0002 Å
• b: 12.6752 ± 0.0002 Å
• c: 8.4365 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1220.79 ± 0.04 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0302
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for all reflections: 0.0774
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.0774
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0046
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No