Information card for entry 2214738

Structure parameters

• Chemical name: 2-[(1E,4E)-4-(2-Methoxyphenyl)-3H-benzo[b][1,5]diazepin-2-yl]phenol
• Formula: C22 H18 N2 O2
• Calculated formula: C22 H18 N2 O2
• SMILES: Oc1c(C2=Nc3c(N=C(c4c(OC)cccc4)C2)cccc3)cccc1
• Title of publication: 2-[(1<i>E</i>,4<i>E</i>)-4-(2-Methoxyphenyl)-3<i>H</i>-benzo[<i>b</i>][1,5]diazepin-2-yl]phenol
• Authors of publication: Muhammad Zia-ul-Haq; Arshad Munir; 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: o3600 - o3600
• a: 14.3963 ± 0.0006 Å
• b: 19.023 ± 0.0008 Å
• c: 12.7651 ± 0.0006 Å
• α: 90°
• β: 91.305 ± 0.001°
• γ: 90°
• Cell volume: 3495 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.07
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.1199
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes