Access and Regioselective Transformations of 6-Substituted 4-Aryl-2,8-dichloropyrido[3,2-d]pyrimidine Compounds
Gwenaelle Bouscary-Desforges; Agnes Bombrun; John Kallikat Augustine; Gérald Bernardinelli; Anna Quattropani; Journal of Organic Chemistry 77 (2012) 4586–4595; doi:10.1021/jo300189q

data_4027188
_publ_contact_author
;
   Anna Quattropani
     Merck Serono S.A.
     9, Chemin des Mines
     CH-1202 Geneva
     Switzerland
;
_publ_contact_author_email       anna.quattropani@merckgroup.com
_publ_section_title
;
 Access and Regioselective Transformations of 6-Substituted
 4-Aryl-2,8-dichloropyrido[3,2-d]pyrimidine Compounds
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_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4586
_journal_page_last               4595
_journal_paper_doi               10.1021/jo300189q
_journal_volume                  77
_journal_year                    2012
_chemical_formula_moiety         'C20 H22 N4 O2 S'
_chemical_formula_sum            'C20 H22 N4 O2 S'
_chemical_formula_weight         382.5
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
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_audit_creation_date             2007-11-27
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_audit_update_record             2007-11-28
_cell_angle_alpha                89.577(15)
_cell_angle_beta                 79.907(15)
_cell_angle_gamma                80.382(15)
_cell_formula_units_Z            2
_cell_length_a                   7.8181(10)
_cell_length_b                   10.9830(13)
_cell_length_c                   11.1607(15)
_cell_measurement_reflns_used    5929
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      2.6
_cell_volume                     930.0(2)
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_computing_data_collection       'EXPOSE (Stoe & Cie, 1999)'
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_computing_molecular_graphics    xtal_gx3
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_computing_structure_solution    SIR97
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_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device_type  'Stoe Ipds'
_diffrn_measurement_method       \f
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  .048
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_diffrn_reflns_limit_h_min       -9
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_diffrn_reflns_number            9958
_diffrn_reflns_theta_full        25.5
_diffrn_reflns_theta_max         25.5
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    .198
_exptl_absorpt_correction_T_max  .9829
_exptl_absorpt_correction_T_min  .9704
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'XRED; Stoe & Cie, 1999'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
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_exptl_crystal_size_max          .32
_exptl_crystal_size_mid          .12
_exptl_crystal_size_min          .09
_refine_diff_density_max         .505
_refine_diff_density_min         -.507
_refine_ls_abs_structure_details none
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     247
_refine_ls_number_reflns         2104
_refine_ls_R_factor_gt           .036
_refine_ls_shift/su_max          .00056
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     \w=1/[\s^2^(Fo)+0.0002(Fo^2^)]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .035
_reflns_number_gt                2033
_reflns_number_total             3408
_reflns_threshold_expression     'refl observed if Fo > 3.99 \s(Fo)'
_cod_data_source_file            jo300189q_si_002.cif
_cod_data_source_block           NAEL
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'nor_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 
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_cod_database_code               4027188