Experimental results and computational insight into sequential reactions of β-(2-aminophenyl)-α,β-ynones with aryl isocyanates/benzoyl isothiocyanate.
Arcadi, Antonio; Aschi, Massimiliano; Chiarini, Marco; Marinelli, Fabio; Marsicano, Vincenzo; Portalone, Gustavo; Organic & biomolecular chemistry 18 (2020) 3177–3189; doi:10.1039/d0ob00087f

data_7157443
_publ_section_title
;
 Experimental results and computational insight into sequential reactions
 of \b-(2-aminophenyl)-\a,\b-ynones with aryl isocyanates/benzoyl
 isothiocyanate.
;
_journal_issue                   16
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              3177
_journal_page_last               3189
_journal_paper_doi               10.1039/d0ob00087f
_journal_volume                  18
_journal_year                    2020
_chemical_formula_moiety         'C24 H18 N2 O2 S'
_chemical_formula_sum            'C24 H18 N2 O2 S'
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_space_group_name_Hall           'P 2ac 2ab'
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_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-03-09 deposited with the CCDC.	2020-04-02 downloaded from the CCDC.
;
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_cell_angle_gamma                90
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_cell_measurement_theta_min      3.6830
_cell_volume                     1955.83(19)
_computing_cell_refinement       'CrysAlis PRO '
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_computing_molecular_graphics    'WinGX (Farrugia, 1999)'
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_diffrn_measurement_method       '\w and \f'
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_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0553
_diffrn_reflns_Laue_measured_fraction_full 0.997
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_diffrn_reflns_limit_k_min       -20
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_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light yellow'
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_exptl_crystal_description       tablets
_exptl_crystal_F_000             832
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_refine_diff_density_min         -0.164
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_refine_ls_abs_structure_details
;
 Flack x determined using 797 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3540
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0594
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0646P)^2^+0.2597P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1246
_refine_ls_wR_factor_ref         0.1399
_reflns_Friedel_coverage         0.726
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                2627
_reflns_number_total             3540
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ob00087f2.cif
_cod_data_source_block           9h
_cod_depositor_comments
'Adding full bibliography for 7157441--7157443.cif.'
_cod_original_cell_volume        1955.8(2)
_cod_database_code               7157443
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.981
_shelx_estimated_absorpt_t_max   0.987
_shelx_res_checksum              11179