Information card for entry 8105277

Structure parameters

• Chemical name: 3-(1-benzyl-2-ethyl-4-nitro-1<i>H</i>-imidazol-5-ylthio)-propanoic acid
• Formula: C15 H17 N3 O4 S
• Calculated formula: C15 H17 N3 O4 S
• Title of publication: Crystal structure of 3-(1-benzyl-2-ethyl-4-nitro-1H-imidazol-5-ylthio)-propanoic acid, C15H17N3O4S
• Authors of publication: Al-Qawasmeh, Raed A.; Al-Soud, Yaseen A.; Alhelal, Kafa A. S.; Khanfar, Monther A.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2020
• Journal volume: 235
• Journal issue: 3
• Pages of publication: 751 - 753
• a: 8.7938 ± 0.0005 Å
• b: 10.3071 ± 0.0004 Å
• c: 18.0413 ± 0.0007 Å
• α: 90°
• β: 79.704 ± 0.005°
• γ: 90°
• Cell volume: 1608.91 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0726
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1307
• Weighted residual factors for all reflections included in the refinement: 0.1447
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No