Information card for entry 4037416

Structure parameters

• Formula: C26 H28 N4 O6
• Calculated formula: C26 H28 N4 O6
• SMILES: [C@@H]1(CC(=O)N2C=C([C@@H](c3ccc(cc3)N(=O)=O)N12)C(=O)[C@H](C)NC(=O)OC(C)(C)C)c1ccccc1
• 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: 28.49 ± 0.005 Å
• b: 28.49 ± 0.005 Å
• c: 5.767 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 120 ± 0.005°
• Cell volume: 4054 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 169
• Hermann-Mauguin space group symbol: P 61
• Hall space group symbol: P 61
• Residual factor for all reflections: 0.1622
• Residual factor for significantly intense reflections: 0.1082
• Weighted residual factors for significantly intense reflections: 0.2051
• Weighted residual factors for all reflections included in the refinement: 0.2566
• Goodness-of-fit parameter for all reflections included in the refinement: 1.256
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No