Information card for entry 4035645

Structure parameters

• Chemical name: N,N-dimethyl O-(4-chlorobenzyl) thiocarbamate
• Formula: C10 H12 Cl N O S
• Calculated formula: C10 H12 Cl N O S
• SMILES: Clc1ccc(COC(=S)N(C)C)cc1
• Title of publication: Benzylic Thio and Seleno Newman-Kwart Rearrangements.
• Authors of publication: Eriksen, Kristina; Ulfkjær, Anne; Sølling, Theis I; Pittelkow, Michael
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 18
• Pages of publication: 10786 - 10797
• a: 9.779 ± 0.007 Å
• b: 16.269 ± 0.012 Å
• c: 7.242 ± 0.005 Å
• α: 90°
• β: 109.31 ± 0.02°
• γ: 90°
• Cell volume: 1087.3 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 6
• 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: 0.0595
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0791
• Weighted residual factors for all reflections included in the refinement: 0.0889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0346
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No