Mapping the structural boundaries of quasiracemate fractional crystallization using 2-substituted diarylamides.
Tinsley, Ian C.; Spaniol, Jacqueline M.; Wheeler, Kraig A.; Chemical communications (Cambridge, England) 53 (2017) 4601–4604; doi:10.1039/c7cc01638g

data_7119930
_publ_section_title
;
 Mapping the structural boundaries of quasiracemate fractional
 crystallization using 2-substituted diarylamides.
;
_journal_issue                   33
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4601
_journal_page_last               4604
_journal_paper_doi               10.1039/c7cc01638g
_journal_volume                  53
_journal_year                    2017
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C16 H14 F3 N O, C15 H14 I N O'
_chemical_formula_sum            'C31 H28 F3 I N2 O2'
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_space_group_name_H-M_alt        'P 21 21 21'
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;
2017-02-23 deposited with the CCDC.
2017-03-31 downloaded from the CCDC.
;
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.25
_cell_measurement_theta_min      3.64
_cell_volume                     2816.52(12)
_computing_cell_refinement       APEX2
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_computing_data_reduction
;
SADABS (Bruker, 2013) and XPREP (Bruker, 2013)
;
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_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_source                   'fine-focus sealed tube'
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_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: 1:1 hexanes:dichloromethane '
_exptl_crystal_size_max          0.151
_exptl_crystal_size_mid          0.149
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_refine_ls_abs_structure_details
;
 Flack x determined using 1896 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.005(3)
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_refine_ls_R_factor_all          0.0328
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0193P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                4723
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_cod_depositor_comments
'Adding full bibliography for 7119927--7119932.cif.'
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_shelx_estimated_absorpt_t_min   0.332
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