A Metal-Free Domino Process for Regioselective Synthesis of 1,2,4-Trisubstituted Pyrroles: Application toward the Formal Synthesis of Ningalin B.
Kumar, Virendra; Awasthi, Annapurna; Metya, Abhisek; Khan, Tabrez; The Journal of organic chemistry 84 (2019) 11581–11595; doi:10.1021/acs.joc.9b01520

data_4034501
_publ_section_title
;
 A Metal-Free Domino Process for Regioselective Synthesis of
 1,2,4-Trisubstituted Pyrroles: Application toward the Formal Synthesis of
 Ningalin B.
;
_journal_issue                   18
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              11581
_journal_page_last               11595
_journal_paper_doi               10.1021/acs.joc.9b01520
_journal_volume                  84
_journal_year                    2019
_chemical_formula_sum            'C24 H25 N O7'
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_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.391
_cell_measurement_theta_min      2.332
_cell_volume                     1089.1(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker D8 Venture'
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_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
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_diffrn_reflns_limit_l_min       -24
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_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.391
_diffrn_reflns_theta_min         2.332
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.099
_exptl_crystal_colour            'Yellow colour'
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_description       Neddle
_exptl_crystal_F_000             464
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.261
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_refine_ls_extinction_coef       0.020(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5410
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_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.2543
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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^)+(0.0815P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1491
_refine_ls_wR_factor_ref         0.2246
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1860
_reflns_number_total             5410
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo9b01520_si_003.cif
_cod_data_source_block           mo_AM_01_0m
_cod_original_cell_volume        1089.2(7)
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_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              37098
_shelx_hkl_checksum              2498