Investigations of possible prodrug structures for 2-(2-mercaptophenyl)tetrahydropyrimidines: reductive conversion from anti-HIV agents with pyrimidobenzothiazine and isothiazolopyrimidine scaffolds.
Okazaki, Shiho; Oishi, Shinya; Mizuhara, Tsukasa; Shimura, Kazuya; Murayama, Hiroto; Ohno, Hiroaki; Matsuoka, Masao; Fujii, Nobutaka; Organic & biomolecular chemistry 13 (2015) 4706–4713; doi:10.1039/c5ob00301f

data_7154370
_publ_section_title
;
 Investigations of possible prodrug structures for
 2-(2-mercaptophenyl)tetrahydropyrimidines: reductive conversion from
 anti-HIV agents with pyrimidobenzothiazine and isothiazolopyrimidine
 scaffolds.
;
_journal_issue                   16
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              4706
_journal_page_last               4713
_journal_paper_doi               10.1039/c5ob00301f
_journal_volume                  13
_journal_year                    2015
_chemical_formula_moiety         'C11 H10 N2 O S'
_chemical_formula_sum            'C11 H10 N2 O S'
_chemical_formula_weight         218.27
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2015-02-12 deposited with the CCDC.
2015-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 97.4225(14)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   10.7456(6)
_cell_length_b                   10.9466(6)
_cell_length_c                   16.6473(7)
_cell_measurement_reflns_used    17077
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.04
_cell_volume                     1941.78(17)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18537
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.303
_exptl_absorpt_correction_T_max  0.834
_exptl_absorpt_correction_T_min  0.734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colorless
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             912.00
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: toluene'
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.600
_exptl_crystal_size_min          0.600
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.389
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         4420
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.0057Fo^2^ + 1.0000\s(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0796
_reflns_number_gt                4163
_reflns_number_total             4420
_reflns_threshold_expression     F>2.0\s(F)
_publcif_datablock.id            {c638efd3-74f9-4748-92b2-ab74fdc5135d}
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_cod_data_source_block           mizuhara1029
_cod_depositor_comments          'Adding full bibliography for 7154370.cif.'
_cod_database_code               7154370