Information card for entry 7240277

Structure parameters

• Formula: C19 H21 F3 N4 O2
• Calculated formula: C19 H21 F3 N4 O2
• 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: 17.3306 ± 0.0013 Å
• b: 5.9128 ± 0.0005 Å
• c: 17.503 ± 0.0013 Å
• α: 90°
• β: 92.156 ± 0.003°
• γ: 90°
• Cell volume: 1792.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0439
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.0883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No