Information card for entry 2019817

Structure parameters

• Chemical name: 2-Isocyano-4-methylphenyl diphenylacetate
• Formula: C22 H17 N O2
• Calculated formula: C22 H17 N O2
• SMILES: O(C(=O)C(c1ccccc1)c1ccccc1)c1c([N]#[C])cc(cc1)C
• Title of publication: Synthesis and crystal structure of 2-isocyano-4-methylphenyl diphenylacetate: a rare case of an easily accessible odourless isocyanide
• Authors of publication: Boyarskaya, Dina; Avdontceva, Margarita; Chulkova, Tatiana
• Journal of publication: Acta Crystallographica Section C Structural Chemistry
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 2
• Pages of publication: 155
• a: 6.2897 ± 0.0001 Å
• b: 17.0161 ± 0.0003 Å
• c: 15.3522 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1643.09 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0485
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections included in the refinement: 0.1157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes