Information card for entry 2214737

Structure parameters

• Common name: 481(2)
• Chemical name: 2-[(1E,4E)-2-(4-Methoxyphenyl)-3H-benzo[b][1,4]diazepin-4-yl]phenol
• Formula: C22 H18 N2 O2
• Calculated formula: C22 H18 N2 O2
• SMILES: Oc1ccccc1C1=Nc2c(N=C(C1)c1ccc(OC)cc1)cccc2
• Title of publication: 2-[(1<i>E</i>,4<i>E</i>)-2-(4-Methoxyphenyl)-3<i>H</i>-benzo[<i>b</i>][1,4]diazepin-4-yl]phenol
• Authors of publication: Muhammad Zia-ul-Haq; Mehwash Zia; Ghulam Qadeer; Nasim Hasan Rama; Wai-Yeung Wong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o3554 - o3554
• a: 9.8203 ± 0.0007 Å
• b: 16.292 ± 0.0012 Å
• c: 11.0178 ± 0.0008 Å
• α: 90°
• β: 105.203 ± 0.001°
• γ: 90°
• Cell volume: 1701.1 ± 0.2 ų
• Cell temperature: 298 ± 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: 0.0546
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.1156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes