Crystal structure of ethyl 4-(2,4-dichlorophenyl)-2-methyl-4<i>H</i>-benzo[4,5]thiazolo[3,2-<i>a</i>]pyrimidine-3-carboxylate
Sankar, T.; Naveen, S.; Lokanath, N. K.; Gunasekaran, K.; Acta Crystallographica Section E 71 (2015) o306–o307; doi:10.1107/S2056989015007033

data_2240608
_publ_section_title
;
 Crystal structure of ethyl
 4-(2,4-dichlorophenyl)-2-methyl-4<i>H</i>-benzo[4,5]thiazolo[3,2-<i>a</i>]pyrimidine-3-carboxylate
;
_journal_coeditor_code           SU5114
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o306
_journal_page_last               o307
_journal_paper_doi               10.1107/S2056989015007033
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C20 H16 Cl2 N2 O2 S'
_chemical_formula_moiety         'C20 H16 Cl2 N2 O2 S'
_chemical_formula_sum            'C20 H16 Cl2 N2 O2 S'
_chemical_formula_weight         419.31
_chemical_name_systematic
'Ethyl 4-(2,4-dichlorophenyl)-2-methyl-4<i>H</i>-benzo[4,5]thiazolo[3,2-<i>a</i>]pyrimidine-3-carboxylate'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 102.415(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   38.654(8)
_cell_length_b                   11.787(3)
_cell_length_c                   8.774(2)
_cell_measurement_reflns_used    3114
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      64.13
_cell_measurement_theta_min      5.14
_cell_volume                     3904.1(16)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2008)
;
_computing_data_collection
;
<i>APEX2</i> (Bruker, 2008)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2008)
;
_computing_molecular_graphics
;
<i>ORTEP-3 for Windows </i> (Farrugia, 2012) and
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
<i>SHELXL97</i> (Sheldrick, 2008) and <i>PLATON</i> (Spek, 2009)
;
_computing_structure_refinement
;
<i>SHELXL97</i> (Sheldrick, 2008)
;
_computing_structure_solution
;
<i>SHELXS97</i> (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0443
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10089
_diffrn_reflns_theta_full        64.13
_diffrn_reflns_theta_max         64.13
_diffrn_reflns_theta_min         5.14
_exptl_absorpt_coefficient_mu    4.142
_exptl_absorpt_correction_T_max  0.4241
_exptl_absorpt_correction_T_min  0.3696
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2008)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.306
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         3114
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0465
_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^)+(0.0772P)^2^+2.6744P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1298
_refine_ls_wR_factor_ref         0.1392
_reflns_number_gt                2519
_reflns_number_total             3114
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            su5114sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        3904.1(15)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2240608
_cod_database_fobs_code          2240608