Information card for entry 2212678

Structure parameters

• Chemical name: 2-(1H-Benzotriazol-1-yl)-1-(4-chlorobenzoyl)ethyl isonicotinate
• Formula: C21 H15 Cl N4 O3
• Calculated formula: C21 H15 Cl N4 O3
• SMILES: Clc1ccc(C(=O)C(OC(=O)c2ccncc2)Cn2nnc3c2cccc3)cc1
• Title of publication: 2-(1<i>H</i>-Benzotriazol-1-yl)-1-(4-chlorobenzoyl)ethyl isonicotinate
• Authors of publication: Xue-Jun Han; Wu-Lan Zeng; Sai Bi; Jun Wan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: o1194 - o1195
• a: 9.902 ± 0.004 Å
• b: 9.927 ± 0.004 Å
• c: 10.893 ± 0.005 Å
• α: 114.158 ± 0.006°
• β: 96.821 ± 0.006°
• γ: 99.745 ± 0.006°
• Cell volume: 941.6 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0599
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes