<i>N</i>-(2-Chlorophenyl)-2-(4,6-dimethylpyrimidin-2-ylsulfanyl)acetamide
Li, Qiang; Wang, Wei; Wang, Hui; Gao, Yan; Qiu, Hong; Acta Crystallographica Section E 65 (2009) o959–; doi:10.1107/S1600536809011520

data_2221573
_publ_section_title
;
 <i>N</i>-(2-Chlorophenyl)-2-(4,6-dimethylpyrimidin-2-ylsulfanyl)acetamide
;
_journal_coeditor_code           AT2755
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o959
_journal_paper_doi               10.1107/S1600536809011520
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C14 H14 Cl N3 O S'
_chemical_formula_moiety         'C14 H14 Cl N3 O S'
_chemical_formula_sum            'C14 H14 Cl N3 O S'
_chemical_formula_weight         307.79
_chemical_name_systematic
;
<i>N</i>-(2-Chlorophenyl)-2-(4,6-dimethylpyrimidin-2-ylsulfanyl)acetamide
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.494(5)
_cell_length_b                   4.6736(9)
_cell_length_c                   11.931(2)
_cell_measurement_reflns_used    4682
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.884
_cell_measurement_theta_min      1.537
_cell_volume                     1477.3(5)
_computing_cell_refinement
'CrystalClear (Molecular Structure Corporation & Rigaku, 1999)'
_computing_data_collection
'CrystalClear (Molecular Structure Corporation & Rigaku, 1999)'
_computing_data_reduction
'CrystalClear (Molecular Structure Corporation & Rigaku, 1999)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_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
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8870
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.54
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.398
_exptl_absorpt_correction_T_max  0.9246
_exptl_absorpt_correction_T_min  0.8898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.165
_refine_diff_density_min         -0.200
_refine_ls_abs_structure_details 'Flack (1983), 1199 Freidel pairs'
_refine_ls_abs_structure_Flack   0.00(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2573
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0239
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0391P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0606
_refine_ls_wR_factor_ref         0.0613
_reflns_number_gt                2445
_reflns_number_total             2573
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2755.cif
_cod_data_source_block           I
_cod_database_code               2221573
_cod_database_fobs_code          2221573