5-Chloromethyl-3-(2,4-dichlorophenyl)-1,2,4-oxadiazole
Wang, Hai-Bo; Liu, Zhi-Qian; Wang,Hai-Bo; Yan, Xiao-Chen; Acta Crystallographica Section E 62 (2006) o4715–o4716; doi:10.1107/S1600536806038785

data_2210749
_publ_section_title
;
 5-Chloromethyl-3-(2,4-dichlorophenyl)-1,2,4-oxadiazole
;
_journal_coeditor_code           OB2069
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4715
_journal_page_last               o4716
_journal_paper_doi               10.1107/S1600536806038785
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C9 H5 Cl3 N2 O'
_chemical_formula_moiety         'C9 H5 Cl3 N2 O'
_chemical_formula_sum            'C9 H5 Cl3 N2 O'
_chemical_formula_weight         263.50
_chemical_name_systematic
;
5-chloromethyl-3-(2,4-dichlorophenyl)-1,2,4-oxadiazole
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 113.20(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.9010(16)
_cell_length_b                   14.987(3)
_cell_length_c                   9.7400(19)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      9
_cell_volume                     1060.1(4)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1996)'
_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_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_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  0.0351
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_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2218
_diffrn_reflns_theta_full        25.96
_diffrn_reflns_theta_max         25.96
_diffrn_reflns_theta_min         2.65
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.835
_exptl_absorpt_correction_T_max  0.7878
_exptl_absorpt_correction_T_min  0.7312
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         2068
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0463
_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^)+(0.1P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1365
_refine_ls_wR_factor_ref         0.1496
_reflns_number_gt                1624
_reflns_number_total             2068
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob2069.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2210749
_cod_database_fobs_code          2210749