4,6-Dimethoxy-2-(methylsulfonyl)pyrimidine
Fun, Hoong-Kun; Yeap, Chin Sing; Rai, Sankappa; Isloor, Arun M.; Shetty, Prakash; Acta Crystallographica Section E 66 (2010) o1913–; doi:10.1107/S1600536810025067

data_2226817
_publ_section_title
;
 4,6-Dimethoxy-2-(methylsulfonyl)pyrimidine
;
_journal_coeditor_code           CI5121
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1913
_journal_paper_doi               10.1107/S1600536810025067
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C7 H10 N2 O4 S'
_chemical_formula_moiety         'C7 H10 N2 O4 S'
_chemical_formula_sum            'C7 H10 N2 O4 S'
_chemical_formula_weight         218.23
_chemical_name_systematic
;
4,6-Dimethoxy-2-(methylsulfonyl)pyrimidine
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.457(8)
_cell_angle_beta                 92.774(8)
_cell_angle_gamma                98.504(8)
_cell_formula_units_Z            4
_cell_length_a                   8.349(2)
_cell_length_b                   11.067(3)
_cell_length_c                   11.438(3)
_cell_measurement_reflns_used    8362
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      32.12
_cell_measurement_theta_min      2.24
_cell_volume                     986.3(4)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEXII DUO CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            29277
_diffrn_reflns_theta_full        32.50
_diffrn_reflns_theta_max         32.50
_diffrn_reflns_theta_min         1.89
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.320
_exptl_absorpt_correction_T_max  0.9737
_exptl_absorpt_correction_T_min  0.8885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.503
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         7063
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0435
_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^)+(0.0771P)^2^+0.1962P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1240
_refine_ls_wR_factor_ref         0.1560
_reflns_number_gt                4866
_reflns_number_total             7063
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci5121.cif
_cod_data_source_block           I
_cod_original_cell_volume        986.4(4)
_cod_database_code               2226817
_cod_database_fobs_code          2226817