Information card for entry 8105180

Structure parameters

• Chemical name: 1-(N1-benzyl-2-methyl-4-nitro-imidazol-5-yl)-4-(prop-2-yn-1-yl) piperazine
• Formula: C18 H21 N5 O2
• Calculated formula: C18 H21 N5 O2
• SMILES: c1(C)nc(c(n1Cc1ccccc1)N1CCN(CC1)CC#C)N(=O)=O
• Title of publication: The crystal structure of 1-(N1-benzyl-2-methyl-4-nitro-imidazol-5-yl)-4-(prop-2-yn-1-yl) piperazine, C18H21N5O2
• Authors of publication: Al-Qawasmeh, Raed A.; Saber, Sadeekah O. W.; Al-Soud, Yaseen A.; Khanfar, Monther A.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2022
• Journal volume: 237
• Journal issue: 2
• Pages of publication: 207 - 209
• a: 10.0914 ± 0.0006 Å
• b: 11.8919 ± 0.0007 Å
• c: 15.5451 ± 0.0011 Å
• α: 90°
• β: 102.321 ± 0.006°
• γ: 90°
• Cell volume: 1822.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0973
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.12
• Weighted residual factors for all reflections included in the refinement: 0.1419
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No