Information card for entry 7240372

Structure parameters

• Formula: C16 H17 Br N2 O4
• Calculated formula: C16 H17 Br N2 O4
• SMILES: Brc1ccc(n2nc(c(c2)C(=O)OC)C(=O)OC)c(c1)C(C)C
• Title of publication: Introducing chirality in halogenated 3-arylsydnones and their corresponding 1-arylpyrazoles obtained by 1,3-dipolar cycloaddition
• Authors of publication: Popa, Marcel Mirel; Shova, Sergiu; Hrubaru, Madalina; Barbu, Loredana; Draghici, Constantin; Dumitrascu, Florea; Dumitrescu, Denisa E.
• Journal of publication: RSC Advances
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 27
• Pages of publication: 15656 - 15664
• a: 8.1295 ± 0.0006 Å
• b: 12.3462 ± 0.0008 Å
• c: 16.9591 ± 0.0007 Å
• α: 90°
• β: 98.285 ± 0.005°
• γ: 90°
• Cell volume: 1684.39 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0592
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.0955
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No