Information card for entry 7240276

Structure parameters

• Formula: C12 H14 N2 O2
• Calculated formula: C12 H14 N2 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: 30.5126 ± 0.001 Å
• b: 9.6815 ± 0.0003 Å
• c: 7.3786 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2179.7 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 36
• Hermann-Mauguin space group symbol: C m c 21
• Hall space group symbol: C 2c -2
• Residual factor for all reflections: 0.028
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.0642
• Weighted residual factors for all reflections included in the refinement: 0.0653
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No