Crystal structure of 3-(2,6-dichlorophenyl)-10-(2,4-dichlorobenzylidene)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,5-a]thiazolo-[2,3-b]pyrimidin-9(10H)-one, C20H13Cl4N3O2S
Zhao-Hui Hou; Ai-Ting Zheng; Zeitschrift für Kristallographie - New Crystal Structures 225 (2010) 115–; doi:

data_8102620
_publ_section_title
;
 Crystal structure of
 3-(2,6-dichlorophenyl)-10-(2,4-dichlorobenzylidene)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,5-a]thiazolo-[2,3-b]pyrimidin-9(10H)-one,
 C20H13Cl4N3O2S
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              115
_journal_volume                  225
_journal_year                    2010
_chemical_formula_moiety         'C20 H13 Cl4 N3 O2 S'
_chemical_formula_sum            'C20 H13 Cl4 N3 O2 S'
_chemical_formula_weight         501.19
_chemical_name_systematic
; 
3-(2,6-dichlorophenyl)-10-(2,4-dichlorobenzylidene)-6,7-dihydro-5H-[1,2,4]
oxadiazolo[4,5-a]thiazolo[2,3-b]pyrimidin-9(10H)-one
;
_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
_audit_update_record
;
2009-12-04 # Formatted by publCIF
;
_cell_angle_alpha                69.325(9)
_cell_angle_beta                 76.311(11)
_cell_angle_gamma                74.630(9)
_cell_formula_units_Z            2
_cell_length_a                   6.8933(13)
_cell_length_b                   11.906(2)
_cell_length_c                   13.927(3)
_cell_measurement_reflns_used    3687
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      1.6
_cell_volume                     1018.1(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear(Rigaku/MSC Inc., 2005)'
_computing_data_reduction        CrystalClear
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Saturn CCD area detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_sigmaI/netI    0.0559
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17503
_diffrn_reflns_theta_full        27.90
_diffrn_reflns_theta_max         27.90
_diffrn_reflns_theta_min         1.58
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.708
_exptl_absorpt_correction_T_max  0.8597
_exptl_absorpt_correction_T_min  0.8263
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       0.083(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4861
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0298
_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^)+(0.0309P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0719
_refine_ls_wR_factor_ref         0.0735
_reflns_number_gt                3508
_reflns_number_total             4861
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2855.cff
_cod_data_source_block           shelxl
_cod_database_code               8102620