Dynamic optical activity induction in the N-alkyl-N'-trityl ureas and thioureas.
Prusinowska, Natalia; Czapik, Agnieszka; Wojciechowska, Martika; Kwit, Marcin; Organic & biomolecular chemistry 17 (2019) 7782–7793; doi:10.1039/c9ob01319a

data_7157007
_publ_section_title
;
 Dynamic optical activity induction in the N-alkyl-N'-trityl ureas and
 thioureas.
;
_journal_issue                   33
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              7782
_journal_page_last               7793
_journal_paper_doi               10.1039/c9ob01319a
_journal_volume                  17
_journal_year                    2019
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C35 H38 N4 S2'
_chemical_formula_sum            'C35 H38 N4 S2'
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_audit_update_record
;
2019-06-05 deposited with the CCDC.    2019-07-29 downloaded from the CCDC.
;
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_diffrn_source                   'micro-focus sealed X-ray tube'
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;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
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_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.014(16)
_refine_ls_extinction_coef       0.0098(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         5863
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_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0397
_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^)+(0.0710P)^2^+0.1982P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1093
_reflns_Friedel_coverage         0.867
_reflns_Friedel_fraction_full    0.898
_reflns_Friedel_fraction_max     0.857
_reflns_number_gt                5829
_reflns_number_total             5863
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ob01319a3.cif
_cod_data_source_block           6b
_cod_depositor_comments
'Adding full bibliography for 7157000--7157010.cif.'
_cod_database_code               7157007
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.566
_shelx_estimated_absorpt_t_max   0.882
_shelx_res_checksum              66126