Barriers to Rotation in ortho-Substituted Tertiary Aromatic Amides: Effect of Chloro-Substitution on Resonance and Distortion.
Bisz, Elwira; Piontek, Aleksandara; Dziuk, Błażej; Szostak, Roman; Szostak, Michal; The Journal of organic chemistry 83 (2018) 3159–3163; doi:10.1021/acs.joc.8b00019

data_4035154
_publ_section_title
;
 Barriers to Rotation in ortho-Substituted Tertiary Aromatic Amides:
 Effect of Chloro-Substitution on Resonance and Distortion.
;
_journal_issue                   6
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              3159
_journal_page_last               3163
_journal_paper_doi               10.1021/acs.joc.8b00019
_journal_volume                  83
_journal_year                    2018
_chemical_formula_sum            'C11 H12 Cl N O2'
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_cell_measurement_theta_min      3.083
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_computing_cell_refinement       'CrysAlisCCD (Oxford Diffraction Ltd., 2008)'
_computing_data_collection       'CrysAlisCCD (Oxford Diffraction Ltd., 2008)'
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_diffrn_ambient_temperature      100.0(1)
_diffrn_detector_area_resol_mean '1024 x 1024 with blocks 2 x 2'
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_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  Xcalibur
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_diffrn_radiation_type           MoK\a
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_diffrn_source                   'fine-focus sealed tube'
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_exptl_crystal_colour            colourless
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_exptl_crystal_density_method    'not measured'
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_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0750P)^2^+0.5769P] where P=(Fo^2^+2Fc^2^)/3'
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_cod_original_cell_volume        1087.05(14)
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