One-pot synthesis of pyrimidine linked naphthoquinone-fused pyrroles by iodine-mediated multicomponent reactions.
Panday, Anoop Kumar; Ali, Danish; Choudhury, Lokman H.; Organic & biomolecular chemistry 18 (2020) 4997–5007; doi:10.1039/d0ob00591f

data_7157539
_publ_section_title
;
 One-pot synthesis of pyrimidine linked naphthoquinone-fused pyrroles by
 iodine-mediated multicomponent reactions.
;
_journal_issue                   26
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              4997
_journal_page_last               5007
_journal_paper_doi               10.1039/d0ob00591f
_journal_volume                  18
_journal_year                    2020
_chemical_formula_sum            'C25 H16 F3 N3 O5'
_chemical_formula_weight         495.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-12-24 deposited with the CCDC.	2020-06-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.106(14)
_cell_angle_gamma                90
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_cell_length_c                   21.573(12)
_cell_measurement_reflns_used    1957
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_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
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_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2325
_diffrn_reflns_av_unetI/netI     0.2070
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
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_diffrn_reflns_limit_l_min       -23
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_diffrn_reflns_theta_max         22.493
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_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_description       NEEDLELIKE
_exptl_crystal_F_000             1016
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_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.392
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2832
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.2596
_refine_ls_R_factor_gt           0.0973
_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^)+(0.0327P)^2^+12.1832P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1587
_refine_ls_wR_factor_ref         0.2240
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1122
_reflns_number_total             2832
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ob00591f2.cif
_cod_data_source_block           M_a
_cod_depositor_comments
'Adding full bibliography for 7157538--7157539.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7157539
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.941
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_shelx_res_checksum              59810