4,4-Dimethyl-3-oxo-<i>N</i>-phenyl-2-(1<i>H</i>-1,2,4-triazol-1-yl)pentanethioamide monohydrate
Xu, Liang-Zhong; Xu, Hai-Zhen; Yu, Guan-Ping; Yang, Shuang-Hua; Li, Chun-Li; Acta Crystallographica Section E 61 (2005) o163–o165; doi:10.1107/S1600536804033276

data_2204908
_publ_section_title
;4,4-Dimethyl-3-oxo-<i>N</i>-phenyl-2-(1<i>H</i>-1,2,4-triazol-1-yl)pentanethioamide
 monohydrate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o163
_journal_page_last               o165
_journal_paper_doi               10.1107/S1600536804033276
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C15 H18 N4 O S, H2 O'
_chemical_formula_moiety         'C15 H18 N4 O S, H2 O'
_chemical_formula_sum            'C15 H20 N4 O2 S'
_chemical_formula_weight         320.41
_chemical_name_systematic
;
4,4-dimethyl-3-oxo-N-phenyl-2-(1H-1,2,4-triazol-1-yl)pentanethioamide
monohydrate
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 93.554(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.465(4)
_cell_length_b                   9.988(2)
_cell_length_c                   11.227(3)
_cell_measurement_reflns_used    1881
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      20.84
_cell_measurement_theta_min      2.64
_cell_volume                     1730.8(7)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1999)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\y 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  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0608
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11490
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.09
_diffrn_reflns_theta_min         2.43
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.199
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.252
_refine_diff_density_min         -0.232
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         4180
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0455
_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^)+(0.0503P)^2^+0.2623P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1140
_refine_ls_wR_factor_ref         0.1320
_reflns_number_gt                2527
_reflns_number_total             4180
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is6027.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2204908
_cod_database_fobs_code          2204908