2-Amino-5-chloro-1,3-benzoxazol-3-ium 2-(3,4-dichlorophenoxy)acetate
Lynch, Daniel E.; Daly, David; Parsons, Simon; Acta Crystallographica Section C 56 (2000) 1478–1479; doi:10.1107/S0108270100012385

data_2011610
_publ_section_title
;
 2-Amino-5-chloro-1,3-benzoxazol-3-ium 2-(3,4-dichlorophenoxy)acetate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1478
_journal_page_last               1479
_journal_paper_doi               10.1107/S0108270100012385
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C7 H6 Cl N2 O + , C8 H5 Cl2 O3 - '
_chemical_formula_sum            'C15 H11 Cl3 N2 O4'
_chemical_formula_weight         389.61
_chemical_name_systematic
;
 2-Amino-5-chloro-1,3-benzoxazol-3-ium 2-[(3,4-dichlorophenyl)oxy]acetate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 109.512(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.526(4)
_cell_length_b                   6.9600(15)
_cell_length_c                   12.759(3)
_cell_measurement_reflns_used    74
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      20
_cell_volume                     1550.7(6)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1990)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1990)'
_computing_molecular_graphics    'PLATON97 (Spek, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full .953
_diffrn_measured_fraction_theta_max .953
_diffrn_measurement_device_type  'Stoe Stadi-4'
_diffrn_measurement_method       \w-\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  .05
_diffrn_reflns_av_sigmaI/netI    .025
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3506
_diffrn_reflns_theta_full        70.35
_diffrn_reflns_theta_max         70.35
_diffrn_reflns_theta_min         2.53
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.582
_exptl_absorpt_correction_T_max  .615
_exptl_absorpt_correction_T_min  .311
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Stoe & Cie, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             792
_exptl_crystal_size_max          .77
_exptl_crystal_size_mid          .14
_exptl_crystal_size_min          .14
_refine_diff_density_max         .62
_refine_diff_density_min         -.37
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2827
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.06
_refine_ls_R_factor_all          .050
_refine_ls_R_factor_gt           .042
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0652P)^2^+1.4716P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .115
_reflns_number_gt                2430
_reflns_number_total             2827
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg1018.cif
_cod_data_source_block           I
_cod_original_cell_volume        1550.6(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2011610