Information card for entry 1571086

Structure parameters

• Formula: C15 H11 Br N2 O4
• Calculated formula: C15 H11 Br N2 O4
• SMILES: Brc1c(nccc1)N.o1c(=O)c(C(=O)O)cc2ccccc12
• Title of publication: Cocrystals of a coumarin derivative: an efficient approach towards anti-leishmanial cocrystals against MIL-resistant Leishmania tropica.
• Authors of publication: Shahbaz, Muhammad; Farooq, Saba; Choudhary, M. Iqbal; Yousuf, Sammer
• Journal of publication: IUCrJ
• Year of publication: 2024
• Journal volume: 11
• Journal issue: 2
• Pages of publication: 224 - 236
• a: 5.1722 ± 0.0004 Å
• b: 11.4102 ± 0.0009 Å
• c: 12.6516 ± 0.0011 Å
• α: 76.401 ± 0.004°
• β: 85.975 ± 0.004°
• γ: 80.371 ± 0.004°
• Cell volume: 715.12 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0916
• Weighted residual factors for all reflections included in the refinement: 0.0976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No