Regio- and Diastereoselective Access to 4-Imidazolidinones via an Aza-Mannich Initiated Cyclization of Sulfamate-Derived Cyclic Imines with α-Halo Hydroxamates.
Zhou, Jing; Zhang, Hong; Chen, Xue-Lian; Qu, Ya-Li; Zhu, Qianqian; Feng, Chen-Guo; Chen, Ya-Jing; The Journal of organic chemistry 84 (2019) 9179–9187; doi:10.1021/acs.joc.9b01128

data_4034175
_publ_section_title
;
 Regio- and Diastereoselective Access to 4-Imidazolidinones via an
 Aza-Mannich Initiated Cyclization of Sulfamate-Derived Cyclic Imines with
 \a-Halo Hydroxamates.
;
_journal_issue                   14
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              9179
_journal_page_last               9187
_journal_paper_doi               10.1021/acs.joc.9b01128
_journal_volume                  84
_journal_year                    2019
_chemical_formula_sum            'C16 H13 Br N2 O5 S'
_chemical_formula_weight         425.25
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
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_cell_angle_alpha                90
_cell_angle_beta                 106.3020(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5457(3)
_cell_length_b                   12.6300(4)
_cell_length_c                   12.6514(4)
_cell_measurement_reflns_used    8650
_cell_measurement_temperature    158.(2)
_cell_measurement_theta_max      72.4015
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_cell_volume                     1617.32(9)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 882)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      158.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'D8 venture'
_diffrn_radiation_type           'cu k\a'
_diffrn_radiation_wavelength     1.54178
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_exptl_absorpt_coefficient_mu    4.967
_exptl_absorpt_correction_T_max  0.64
_exptl_absorpt_correction_T_min  0.32
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.100
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_refine_diff_density_max         0.509
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_refine_ls_extinction_method     none
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_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1125
_reflns_number_gt                2961
_reflns_number_total             3132
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo9b01128_si_001.cif
_cod_data_source_block           20190125FCG448
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               4034175
_shelx_res_checksum              69936
_shelx_hkl_checksum              94899