Information card for entry 4037414

Structure parameters

• Formula: C31 H37 N5 O8
• Calculated formula: C31 H37 N5 O8
• SMILES: [C@@H]1([C@@H](C(=O)N2C=C([C@@H](c3ccc(cc3)N(=O)=O)N12)C(=O)[C@H](C)NC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1)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: 28.3091 ± 0.001 Å
• b: 23.6454 ± 0.0008 Å
• c: 5.2375 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3505.88 ± 0.18 ų
• Cell temperature: 293 ± 1 K
• Ambient diffraction temperature: 293 ± 1 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.1005
• Residual factor for significantly intense reflections: 0.0767
• Weighted residual factors for significantly intense reflections: 0.208
• Weighted residual factors for all reflections included in the refinement: 0.2311
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No