Information card for entry 7132818

Structure parameters

• Formula: C13 H18 Cl N O
• Calculated formula: C13 H18 Cl N O
• SMILES: ClN(C(=O)CC)c1ccccc1C(C)(C)C
• Title of publication: Synthesis, structure and stereodynamics of atropisomeric <i>N</i>-chloroamides.
• Authors of publication: Campbell, Aaron D. G.; Roper, Natalie J.; Waddell, Paul G.; Wills, Corinne; Dixon, Casey M.; Denton, Ross M.; Ermanis, Kristaps; Armstrong, Roly J.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 28
• Pages of publication: 3818 - 3821
• a: 6.66649 ± 0.00019 Å
• b: 9.4285 ± 0.0003 Å
• c: 10.2117 ± 0.0003 Å
• α: 93.58 ± 0.002°
• β: 96.362 ± 0.002°
• γ: 93.083 ± 0.002°
• Cell volume: 635.47 ± 0.03 ų
• Cell temperature: 150 ± 0.2 K
• Ambient diffraction temperature: 150 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0323
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0794
• Weighted residual factors for all reflections included in the refinement: 0.0812
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0393
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No