Information card for entry 2227175

Structure parameters

• Common name: tboc benzonitrile
• Chemical name: <i>tert</i>-Butyl 4-cyanophenyl carbonate
• Formula: C12 H13 N O3
• Calculated formula: C12 H13 N O3
• SMILES: N#Cc1ccc(cc1)OC(=O)OC(C)(C)C
• Title of publication: <i>tert</i>-Butyl 4-cyanophenyl carbonate
• Authors of publication: Applewhite, Malcolm J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: o2681
• a: 5.7347 ± 0.0007 Å
• b: 14.3237 ± 0.0016 Å
• c: 13.7727 ± 0.0016 Å
• α: 90°
• β: 101.11 ± 0.001°
• γ: 90°
• Cell volume: 1110.1 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0397
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.0905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes