Information card for entry 4037415

Structure parameters

• Formula: C26 H28 N4 O6
• Calculated formula: C26 H28 N4 O6
• SMILES: C1=C([C@H](c2ccc(cc2)N(=O)=O)N2[C@@H](CC(=O)N12)c1ccccc1)C(=O)[C@H](C)NC(=O)OC(C)(C)C
• Title of publication: Absolute Configuration Determination of 2,3-Dihydro-1H,5H-pyrazolo[1,2-a]pyrazoles Using Chiroptical Methods at Different Wavelengths.
• Authors of publication: Pušavec Kirar, Eva; Grošelj, Uroš; Golobič, Amalija; Požgan, Franc; Pusch, Stefan; Weber, Carina; Andernach, Lars; Štefane, Bogdan; Opatz, Till; Svete, Jurij
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 23
• Pages of publication: 11802 - 11812
• a: 27.8709 ± 0.0006 Å
• b: 27.8709 ± 0.0006 Å
• c: 5.9519 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4003.95 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 1 K
• Number of distinct elements: 4
• Space group number: 170
• Hermann-Mauguin space group symbol: P 65
• Hall space group symbol: P 65
• Residual factor for all reflections: 0.0421
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.1192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No