One-Pot Access to Sulfonylmethyl Arylpyrroles via the Domino Aerobic Wacker-Type Aminocyclization/1,4-Sulfonyl Migration.
Chang, Meng-Yang; Cheng, Yu-Chieh; Lu, Yi-Ju; Organic letters 16 (2014) 6252–; doi:10.1021/ol5032238

data_1518301
_publ_section_title
;
 One-Pot Access to Sulfonylmethyl Arylpyrroles via the Domino Aerobic
 Wacker-Type Aminocyclization/1,4-Sulfonyl Migration.
;
_journal_issue                   23
_journal_name_full               'Organic letters'
_journal_page_first              6252
_journal_paper_doi               10.1021/ol5032238
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C18 H16 F N O2 S'
_chemical_formula_weight         329.38
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
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_cell_length_b                   9.016(2)
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_cell_measurement_theta_min      3.0040
_cell_volume                     776.8(3)
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_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
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_diffrn_detector_area_resol_mean 8.3333
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_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
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_diffrn_reflns_number            11787
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_exptl_absorpt_coefficient_mu    0.228
_exptl_absorpt_correction_T_max  0.9485
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Lump
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_refine_ls_number_reflns         3201
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_refine_ls_R_factor_all          0.0515
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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^)+(0.0797P)^2^+0.2560P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1208
_refine_ls_wR_factor_ref         0.1505
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2706
_reflns_number_total             3201
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ol5032238_si_002.cif
_cod_data_source_block           140919LT_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 1518300--1518302.cif.
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_cod_original_cell_volume        776.7(3)
_cod_database_code               1518301
_shelxl_version_number           2014/6
_shelx_res_checksum              98825
_shelx_hkl_checksum              24709