Information card for entry 7128482

Structure parameters

• Formula: C11 H12 Cl N O3
• Calculated formula: C11 H12 Cl N O3
• SMILES: Clc1ccc(CN2C[C@H](O)COC2=O)cc1
• Title of publication: Switchable synthesis of cyclic carbamates by carbon dioxide fixation at atmospheric pressure.
• Authors of publication: Toda, Yasunori; Shishido, Minoru; Aoki, Tatsuya; Sukegawa, Kimiya; Suga, Hiroyuki
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 54
• Pages of publication: 6672 - 6675
• a: 9.0808 ± 0.0012 Å
• b: 10.5099 ± 0.0014 Å
• c: 11.796 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1125.8 ± 0.3 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• 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: 0.1527
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.0754
• Weighted residual factors for all reflections included in the refinement: 0.1002
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No