Information card for entry 7132816

Structure parameters

• Formula: C16 H22 Cl N O
• Calculated formula: C16 H22 Cl N O
• SMILES: ClN(C(=O)C1CCCC1)c1c(cccc1)C(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: 12.6132 ± 0.0006 Å
• b: 6.8258 ± 0.0004 Å
• c: 17.3255 ± 0.0008 Å
• α: 90°
• β: 93.319 ± 0.004°
• γ: 90°
• Cell volume: 1489.14 ± 0.13 ų
• Cell temperature: 150 ± 0.2 K
• Ambient diffraction temperature: 150 ± 0.2 K
• Number of distinct elements: 5
• 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: 0.0557
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.1337
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No