Information card for entry 7240222

Structure parameters

• Formula: C13 H11 Cl N5 O5.5
• Calculated formula: C13 H11 Cl N5 O5.5
• SMILES: c1(ccc(/C=N/NC(=O)NNC(=O)c2ccc(cc2)Cl)o1)N(=O)=O.O
• Title of publication: Carbamoyl-N-aryl-imine-urea: a new framework to obtain a putative leishmanicidal drug-candidate
• Authors of publication: Alves, Marina A.; de Queiroz, Aline C.; Leite, Anderson Brandão; Martins, Felipe T.; Doriguetto, Antonio C.; Barreiro, Eliezer J.; Alexandre-Moreira, Magna S.; Lima, Lídia M.
• Journal of publication: RSC Advances
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 21
• Pages of publication: 12384 - 12394
• a: 11.666 ± 0.005 Å
• b: 8.002 ± 0.005 Å
• c: 33.179 ± 0.005 Å
• α: 90°
• β: 99.513 ± 0.005°
• γ: 90°
• Cell volume: 3055 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1698
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1243
• Weighted residual factors for all reflections included in the refinement: 0.1689
• Goodness-of-fit parameter for all reflections included in the refinement: 0.952
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No