Information card for entry 2244017

Structure parameters

• Chemical name: 2-(3-Hydroxypropyl)-1<i>H</i>-benzimidazole
• Formula: C10 H12 N2 O
• Calculated formula: C10 H12 N2 O
• SMILES: OCCCc1nc2ccccc2[nH]1
• Title of publication: The molecular and crystal structures of 2-(3-hydroxypropyl)benzimidazole and its nitrate salt
• Authors of publication: Rakhmonova, Dilnoza; Kadirova, Zukhra; Torambetov, Batirbay; Kadirova, Shakhnoza; Ashurov, Jamshid; Shishkina, Svitlana
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 2
• a: 5.852 ± 0.002 Å
• b: 12.437 ± 0.003 Å
• c: 12.444 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 905.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.049
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.0912
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes