Information card for entry 7245904

Structure parameters

• Formula: C15 H15 Br N2 O4
• Calculated formula: C15 H15 Br N2 O4
• SMILES: Brc1n(nc(c1C(=O)OC)C(=O)OC)c1cc(ccc1C)C
• Title of publication: Crystal structures of 5-bromo-1-arylpyrazoles and their halogen bonding features
• Authors of publication: Popa, Marcel Mirel; Shova, Sergiu; Dascalu, Mihaela; Caira, Mino R.; Dumitrascu, Florea
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 1
• Pages of publication: 86 - 94
• a: 5.6908 ± 0.0002 Å
• b: 10.0921 ± 0.0004 Å
• c: 27.4423 ± 0.0009 Å
• α: 90°
• β: 84.574 ± 0.003°
• γ: 90°
• Cell volume: 1569.01 ± 0.1 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0781
• Weighted residual factors for all reflections included in the refinement: 0.0856
• 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