Information card for entry 2231960

Structure parameters

• Chemical name: <i>tert</i>-Butyl <i>N</i>-(4-hydroxybenzyl)-<i>N</i>-[4-(prop-2-ynyloxy)benzyl]carbamate
• Formula: C22 H25 N O4
• Calculated formula: C22 H25 N O4
• SMILES: C#CCOc1ccc(cc1)CN(C(=O)OC(C)(C)C)Cc1ccc(cc1)O
• Title of publication: <i>tert</i>-Butyl <i>N</i>-(4-hydroxybenzyl)-<i>N</i>-[4-(prop-2-ynyloxy)benzyl]carbamate
• Authors of publication: Ao, Lei; Tu, Jie-Hong; Huang, Xuan; Ding, Bao-Yue
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o2642
• a: 18.6904 ± 0.0008 Å
• b: 6.2611 ± 0.0004 Å
• c: 17.3567 ± 0.0007 Å
• α: 90°
• β: 96.791 ± 0.001°
• γ: 90°
• Cell volume: 2016.87 ± 0.18 ų
• Cell temperature: 296 ± 1 K
• Ambient diffraction temperature: 296 ± 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: 0.0937
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1493
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes