Information card for entry 7240275

Structure parameters

• Formula: C15 H22 N4 O5
• Calculated formula: C15 H22 N4 O5
• SMILES: OC(=O)c1cc(OC)c(O)c(OC)c1.N12CN3CN(CN(C1)C3)C2
• Title of publication: Biological activities tuning of antibacterial urotorpine via co-crystallization: Synthesis, biological activity evaluation and computational insight
• Authors of publication: Tabbasum, Nida; Varras, Panayiotis C.; Arshad, Fizza; Choudhary, Muhammad Iqbal; Yousuf, Sammer
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 7.054 ± 0.0002 Å
• b: 21.5123 ± 0.0005 Å
• c: 10.5167 ± 0.0002 Å
• α: 90°
• β: 96.191 ± 0.001°
• γ: 90°
• Cell volume: 1586.58 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0413
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.0897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No