Information card for entry 2229322

Structure parameters

• Chemical name: 2-[1-(3-{2-[(2-Hydroxybenzylidene)amino]phenoxy}propyl)-1<i>H</i>- 1,3-benzodiazol-2-yl]phenol
• Formula: C29 H25 N3 O3
• Calculated formula: C29 H25 N3 O3
• SMILES: Oc1c(c2n(c3ccccc3n2)CCCOc2ccccc2/N=C/c2ccccc2O)cccc1
• Title of publication: 2-[1-(3-{2-[(2-Hydroxybenzylidene)amino]phenoxy}propyl)-1<i>H</i>-1,3-benzodiazol-2-yl]phenol
• Authors of publication: Keypour, Hassan; Tamizi, Sareh; Dehghanpour, Saeed; Azadbakht, Reza; Khalaj, Mehdi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: o657 - o658
• a: 9.1097 ± 0.0006 Å
• b: 18.1946 ± 0.0011 Å
• c: 13.7769 ± 0.0005 Å
• α: 90°
• β: 93.405 ± 0.004°
• γ: 90°
• Cell volume: 2279.5 ± 0.2 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 4
• 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: 0.1127
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1128
• Weighted residual factors for all reflections included in the refinement: 0.1372
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes