4-(2,4-Dichlorophenyl)-5-(<i>N</i>,<i>N</i>-diethylcarbamoyl)-6-methyl-3,4-dihydropyrimidine-2(1<i>H</i>)-thione
B. Sridhar; K. Ravikumar; Y. S. Sadanandam; Acta Crystallographica Section E 63 (2007) o1772–o1773; doi:10.1107/S1600536807011440

data_2212791
_publ_section_title
4-(2,4-Dichlorophenyl)-5-(<i>N</i>,<i>N</i>-diethylcarbamoyl)-6-methyl-3,4-dihydropyrimidine-2(1<i>H</i>)-thione
_journal_coeditor_code           BT2288
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1772
_journal_page_last               o1773
_journal_paper_doi               10.1107/S1600536807011440
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C16 H19 Cl2 N3 O S'
_chemical_formula_moiety         'C16 H19 Cl2 N3 O S'
_chemical_formula_sum            'C16 H19 Cl2 N3 O S'
_chemical_formula_weight         372.30
_chemical_name_systematic
;4-(2,4-Dichlorophenyl)-5-(N,N-diethylcarbamoyl)-6-methyl-3,4-dihydropyrimidine-
2(1H)-thione
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.7548(11)
_cell_length_b                   14.4443(14)
_cell_length_c                   20.946(2)
_cell_measurement_reflns_used    6069
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.81
_cell_measurement_theta_min      2.23
_cell_volume                     3556.4(6)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2005) and PLATON (Spek, 2003)
;
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_device_type  'Bruker SMART APEX CCD Area Detector'
_diffrn_measurement_method       \w
_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  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0216
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24169
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.71
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.489
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.155
_refine_ls_abs_structure_details 'Flack, 1983'
_refine_ls_abs_structure_Flack   0.62(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         6232
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0505P)^2^+0.7727P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0854
_reflns_number_gt                5875
_reflns_number_total             6232
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2288.cif
_cod_data_source_block           I
_cod_original_cell_volume        3556.5(6)
_cod_database_code               2212791
_cod_database_fobs_code          2212791