Information card for entry 2018438

Structure parameters

• Chemical name: benzyl carbamate
• Formula: C8 H9 N O2
• Calculated formula: C8 H9 N O2
• SMILES: C(=O)(N)OCc1ccccc1
• Title of publication: C—H···<i>X</i> (<i>X</i> = O, N or π) interactions in benzyl carbamate
• Authors of publication: Mata, Ignasi; Molins, Elies; Amat, Mercedes; Llor, Núria; Checa, Begoña
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o114 - o118
• a: 10.037 ± 0.002 Å
• b: 5.33 ± 0.001 Å
• c: 29.57 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1581.9 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P b c 21
• Hall space group symbol: P 2c -2b
• Residual factor for all reflections: 0.1365
• Residual factor for significantly intense reflections: 0.0761
• Weighted residual factors for significantly intense reflections: 0.1916
• Weighted residual factors for all reflections included in the refinement: 0.2331
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No