Information card for entry 2210820

Structure parameters

• Chemical name: Methyl 3-[3-tert-butyl-5-(6-chloro-1-oxybenzotriazol-2-yl)-4-hydroxyphenyl]propionate
• Formula: C20 H22 Cl N3 O4
• Calculated formula: C20 H22 Cl N3 O4
• SMILES: Clc1cc2N(=O)=N(=Nc2cc1)c1c(O)c(C(C)(C)C)cc(c1)CCC(=O)OC
• Title of publication: Methyl 3-[3-<i>tert</i>-butyl-5-(6-chloro-1-oxybenzotriazol-2-yl)-4-hydroxyphenyl]propionate
• Authors of publication: Wen, Hui-Liang; Chen, Yun-Hua; Hu, Hai-Wei; Zhou, Xiao-Ying; Liu, Chong-Bo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4702 - o4703
• a: 8.438 ± 0.006 Å
• b: 9.798 ± 0.007 Å
• c: 24.375 ± 0.015 Å
• α: 90°
• β: 90 ± 0.05°
• γ: 90°
• Cell volume: 2015 ± 2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• 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: 0.0892
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.129
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes