Crystal structures of five 6-mercaptopurine derivatives
Gomes, Lígia R.; Low, John Nicolson; Magalhães e Silva, Diogo; Cagide, Fernando; Borges, Fernanda; Acta Crystallographica Section E 72 (2016) 307–313; doi:10.1107/S2056989016001833

data_2241541
_publ_section_title
;
 Crystal structures of five 6-mercaptopurine derivatives
;
_journal_coeditor_code           HB7562
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              307
_journal_page_last               313
_journal_paper_doi               10.1107/S2056989016001833
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C16 H14 N4 O3 S'
_chemical_formula_moiety         'C16 H14 N4 O3 S'
_chemical_formula_sum            'C16 H14 N4 O3 S'
_chemical_formula_weight         342.37
_chemical_name_systematic
;
2-[(9-Acetyl-9<i>H</i>-purin-6-yl)sulfanyl]-1-(4-methoxyphenyl)ethan-1-one
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 95.977(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.9920(3)
_cell_length_b                   9.9795(5)
_cell_length_c                   24.9907(13)
_cell_measurement_reflns_used    5825
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.0250
_cell_measurement_theta_min      2.1880
_cell_volume                     1486.25(13)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2006)
;
_computing_publication_material
;
OSCAIL (McArdle <i>et al.</i>,  2004),
SHELXL2014 (Sheldrick, 2015b) and
PLATON (Spek, 2009)
;
_computing_structure_refinement
;
OSCAIL (McArdle <i>et al.</i>,  2004),
<i>ShelXle</i> (H\"ubschle <i>et al.</i>,  2011) and
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
OSCAIL (McArdle <i>et al.</i>,  2004) and
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle \k diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC12 (Right)'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_monochromator  'Confocal mirrors, HF Varimax'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1060
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            15437
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.015
_diffrn_reflns_theta_min         2.199
_exptl_absorpt_coefficient_mu    0.242
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_description       plate
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.357
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         2619
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0480
_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^)+(0.0492P)^2^+0.3956P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1160
_reflns_number_gt                1852
_reflns_number_total             2619
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7562sup1.cif
_cod_data_source_block           2
_cod_database_code               2241541
_cod_database_fobs_code          2241541
_shelx_estimated_absorpt_t_min   0.988
_shelx_estimated_absorpt_t_max   0.998
_shelx_hkl_checksum              59928
_shelx_res_checksum              5027