Information card for entry 2221437

Structure parameters

• Chemical name: 2-[1-(2-Hydroxy-3-methoxybenzyl)-1<i>H</i>-benzimidazol-2-yl]-6-methoxyphenol monohydrate
• Formula: C22 H22 N2 O5
• Calculated formula: C22 H22 N2 O5
• SMILES: Oc1c(OC)cccc1c1nc2c(n1Cc1c(O)c(OC)ccc1)cccc2.O
• Title of publication: 2-[1-(2-Hydroxy-3-methoxybenzyl)-1<i>H</i>-benzimidazol-2-yl]-6-methoxyphenol monohydrate
• Authors of publication: Al-Douh, Mohammed H.; Osman, Hasnah; Hamid, Shafida A.; Kia, Reza; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 4
• Pages of publication: o913 - o914
• a: 7.5076 ± 0.0001 Å
• b: 9.8557 ± 0.0001 Å
• c: 13.224 ± 0.0002 Å
• α: 106.306 ± 0.001°
• β: 97.135 ± 0.001°
• γ: 97.993 ± 0.001°
• Cell volume: 916.18 ± 0.02 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.065
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1207
• Weighted residual factors for all reflections included in the refinement: 0.1327
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes