Metal-free iodine(III)-promoted synthesis of isoquinolones.
Chen, Zhi-Wei; Zhu, Yi-Zhou; Ou, Jin-Wang; Wang, Ya-Ping; Zheng, Jian-Yu; The Journal of organic chemistry 79 (2014) 10988–10998; doi:10.1021/jo5020307

data_4030172
_publ_section_title
;
 Metal-free iodine(III)-promoted synthesis of isoquinolones.
;
_journal_issue                   22
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              10988
_journal_page_last               10998
_journal_paper_doi               10.1021/jo5020307
_journal_volume                  79
_journal_year                    2014
_chemical_formula_sum            'C17 H13 N O3'
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_cell_angle_beta                 102.12(3)
_cell_angle_gamma                90.00
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_cell_length_a                   8.4145(17)
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_cell_length_c                   17.838(4)
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_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9344
_cell_measurement_theta_min      2.4757
_cell_volume                     1313.2(5)
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_computing_data_collection       crystalclear
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_theta_max         27.97
_diffrn_reflns_theta_min         2.34
_diffrn_standards_decay_%        0
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_diffrn_standards_interval_time  0
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_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  0.9884
_exptl_absorpt_correction_T_min  0.9807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             584
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
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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
'calc w=1/[\s^2^(Fo^2^)+(0.0888P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_cod_data_source_file            jo5020307_si_004.cif
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_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed
to 'constr' according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 4030170--4030173.cif.
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_cod_original_cell_volume        1313.1(5)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4030172