Anti-inflammatory drugs. IX. Hydrated diethylammonium [2-(2,6-dichlorophenylamino)phenyl]acetate (HDEA·D·H~2~O)
Castellari, Carlo; Comelli, Fabio; Ottani, Stefano; Acta Crystallographica Section C 57 (2001) 437–438; doi:10.1107/S010827010002076X

data_2011891
_publ_section_title
;
 Anti-inflammatory drugs. IX. Hydrated diethylammonium
 [2-(2,6-dichlorophenylamino)phenyl]acetate
 (HDEA&#x00B7;D&#x00B7;H~2~O)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              437
_journal_page_last               438
_journal_paper_doi               10.1107/S010827010002076X
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C4 H12 N 1+, C14 H10 Cl2 N O2 1-, H2 O'
_chemical_formula_moiety         'C4 H12 N 1+, C14 H10 Cl2 N O2 1-, H2 O'
_chemical_formula_sum            'C18 H24 Cl2 N2 O3'
_chemical_formula_weight         387.29
_chemical_name_systematic
;
Diethylammonium [2-(2,6-dichlorophenylamino)phenyl]acetate hydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 107.544(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.7490(10)
_cell_length_b                   12.2960(10)
_cell_length_c                   14.5910(10)
_cell_measurement_reflns_used    5166
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.08
_cell_measurement_theta_min      2.45
_cell_volume                     2009.9(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1999)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Bruker SMART 2000 CDD'
_diffrn_measurement_method       /w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0837
_diffrn_reflns_av_sigmaI/netI    .0586
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26140
_diffrn_reflns_theta_max         30.08
_diffrn_reflns_theta_min         1.46
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 20
_diffrn_standards_number         112
_exptl_absorpt_coefficient_mu    .341
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          .5
_exptl_crystal_size_mid          .4
_exptl_crystal_size_min          .3
_refine_diff_density_max         .268
_refine_diff_density_min         -.364
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   .900
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         5882
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      .898
_refine_ls_restrained_S_obs      1.046
_refine_ls_R_factor_all          .097
_refine_ls_R_factor_gt           .048
_refine_ls_shift/su_max          -.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0776P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .146
_refine_ls_wR_factor_ref         .121
_reflns_number_gt                3025
_reflns_number_total             5884
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na1485.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2011891
_cod_database_fobs_code          2011891