3-(2-Ethoxyphenyl)-5-methylsulfanyl-4<i>H</i>-1,2,4-triazol-4-amine monohydrate
Jin-Chang Ding; Rong Xu; Hua-Yue Wu; Hong-Ping Xiao; Xiao-Bo Huang; Acta Crystallographica Section E 62 (2006) o3461–o3462; doi:10.1107/S1600536806027425

data_2209803
_publ_section_title
;
 3-(2-Ethoxyphenyl)-5-methylsulfanyl-4<i>H</i>-1,2,4-triazol-4-amine
 monohydrate
;
_journal_coeditor_code           CI2105
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3461
_journal_page_last               o3462
_journal_paper_doi               10.1107/S1600536806027425
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C11 H14 N4 O S, H2 O'
_chemical_formula_moiety         'C11 H14 N4 O S, H2 O'
_chemical_formula_sum            'C11 H16 N4 O2 S'
_chemical_formula_weight         268.34
_chemical_name_systematic
;
3-(2-Ethoxyphenyl)-5-methylsulfanyl-4H-1,2,4-triazol-4-amine monohydrate
;
_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
_cell_angle_alpha                109.542(3)
_cell_angle_beta                 98.836(3)
_cell_angle_gamma                107.754(3)
_cell_formula_units_Z            2
_cell_length_a                   7.5828(13)
_cell_length_b                   8.9824(15)
_cell_length_c                   11.5308(19)
_cell_measurement_reflns_used    1447
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.95
_cell_measurement_theta_min      2.54
_cell_volume                     675.7(2)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2002)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0140
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3570
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.96
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.240
_exptl_absorpt_correction_T_max  0.9598
_exptl_absorpt_correction_T_min  0.9336
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             284
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.209
_refine_diff_density_min         -0.270
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         2350
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0443
_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^)+(0.0558P)^2^+0.2204P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1137
_reflns_number_gt                2036
_reflns_number_total             2350
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2105.cif
_cod_data_source_block           I
_cod_database_code               2209803
_cod_database_fobs_code          2209803