The antifungal agent methyl 2-benzyl-6-diethylamino-4-phenyl-2<i>H</i>-1,3,5-thiadiazine-2-carboxylate
Emilio Rodriguez-Fernandez; Rafael Del-Campo; Julio J. Criado; Jaun L. Manzano; Francisca Sanz; Acta Crystallographica Section E 60 (2004) o713–o715; doi:10.1107/S160053680400724X

data_2203500
_publ_section_title
;
 The antifungal agent methyl
 2-benzyl-6-diethylamino-4-phenyl-2<i>H</i>-1,3,5-thiadiazine-2-carboxylate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o713
_journal_page_last               o715
_journal_paper_doi               10.1107/S160053680400724X
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C22 H25 N3 O2 S'
_chemical_formula_moiety         'C22 H25 N3 O2 S'
_chemical_formula_sum            'C22 H25 N3 O2 S'
_chemical_formula_weight         395.51
_chemical_melting_point          91(1)
_chemical_name_systematic
;
2-benzyl-6-diethylamino-4-phenyl-2H-1,3,5-thiadiazine-2-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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 106.27(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.671(5)
_cell_length_b                   9.252(2)
_cell_length_c                   18.329(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      8
_cell_volume                     4178.9(16)
_computing_cell_refinement       CRYSOM
_computing_data_collection       'CRYSOM (Martinez-Ripoll & Cano, 1996)'
_computing_data_reduction        'XRAY80 (Stewart et al., 1990)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Siemens, 1996)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'SEIFERT XRD 3000 S'
_diffrn_measurement_method       2\q-\w
_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  0.0218
_diffrn_reflns_av_sigmaI/netI    0.0193
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5943
_diffrn_reflns_theta_max         59.83
_diffrn_reflns_theta_min         3.59
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.549
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.228
_refine_ls_extinction_coef       0.0033(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_all   1.148
_refine_ls_goodness_of_fit_obs   1.185
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         3098
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.150
_refine_ls_restrained_S_obs      1.185
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_obs          0.0469
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.047P)^2^+3.392P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1181
_refine_ls_wR_factor_obs         0.1084
_reflns_number_observed          2529
_reflns_number_total             3099
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            su6085.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.047P)^2^+3.392P] where P = (Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.047P)^2^+3.392P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4179.1(15)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2203500