Information card for entry 4035154

Structure parameters

• Formula: C11 H12 Cl N O2
• Calculated formula: C11 H12 Cl N O2
• SMILES: c1(c(cccc1)Cl)C(=O)N1CCOCC1
• Title of publication: Barriers to Rotation in ortho-Substituted Tertiary Aromatic Amides: Effect of Chloro-Substitution on Resonance and Distortion.
• Authors of publication: Bisz, Elwira; Piontek, Aleksandara; Dziuk, Błażej; Szostak, Roman; Szostak, Michal
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 6
• Pages of publication: 3159 - 3163
• a: 10.4408 ± 0.0007 Å
• b: 7.517 ± 0.0006 Å
• c: 14.8019 ± 0.0011 Å
• α: 90°
• β: 110.65°
• γ: 90°
• Cell volume: 1087.07 ± 0.14 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0581
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1312
• Weighted residual factors for all reflections included in the refinement: 0.1353
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No