Information card for entry 7153042

Structure parameters

• Chemical name: (3R/S,5R/S)-methyl 3-acetamido-5-(dimethylcarbamoyl)-6-methyl-2-(phenylcarbamoyl)- 2,3,4,5-tetrahydropyridazine-3-carboxylate
• Formula: C19 H25 N5 O5
• Calculated formula: C19 H25 N5 O5
• SMILES: N1(N=C([C@@H](C[C@]1(NC(=O)C)C(=O)OC)C(=O)N(C)C)C)C(=O)Nc1ccccc1.N1(N=C([C@H](C[C@@]1(NC(=O)C)C(=O)OC)C(=O)N(C)C)C)C(=O)Nc1ccccc1
• Title of publication: Insights into diastereoisomeric characterization of tetrahydropyridazine amino acid derivatives: crystal structures and gas phase ion chemistry.
• Authors of publication: Giorgi, Gianluca; Favi, Gianfranco; Attanasi, Orazio A.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 30
• Pages of publication: 5006 - 5011
• a: 11.9471 ± 0.0004 Å
• b: 9.6297 ± 0.0003 Å
• c: 18.1609 ± 0.0006 Å
• α: 90°
• β: 93.81 ± 0.003°
• γ: 90°
• Cell volume: 2084.74 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.095
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 0.813
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No