<i>N</i>-Carbethoxy-<i>N</i>'-[3-(4-methylphenyl)-1<i>H</i>-1,2,4-triazol-5-yl]thiourea
Dolzhenko, Anton V.; Tan, Geok Kheng; Koh, Lip Lin; Dolzhenko, Anna V.; Chui, Wai Keung; Acta Crystallographica Section E 66 (2010) o549–o550; doi:10.1107/S1600536810004289

data_2225309
_publ_section_title
<i>N</i>-Carbethoxy-<i>N</i>'-[3-(4-methylphenyl)-1<i>H</i>-1,2,4-triazol-5-yl]thiourea
_journal_coeditor_code           KP2249
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o549
_journal_page_last               o550
_journal_paper_doi               10.1107/S1600536810004289
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C13 H15 N5 O2 S'
_chemical_formula_moiety         'C13 H15 N5 O2 S'
_chemical_formula_sum            'C13 H15 N5 O2 S'
_chemical_formula_weight         305.36
_chemical_melting_point          489
_chemical_name_systematic
;
ethyl 
({[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]amino}carbonothioyl)carbamate
;
_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                90.7800(10)
_cell_angle_beta                 99.4250(10)
_cell_angle_gamma                101.2790(10)
_cell_formula_units_Z            2
_cell_length_a                   6.8430(5)
_cell_length_b                   8.7789(6)
_cell_length_c                   12.2563(9)
_cell_measurement_reflns_used    6864
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.37
_cell_volume                     711.52(9)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_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  0.0211
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9015
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.69
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.240
_exptl_absorpt_correction_T_max  0.9446
_exptl_absorpt_correction_T_min  0.8773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.307
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         3243
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0356
_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^)+(0.0529P)^2^+0.3280P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.0953
_reflns_number_gt                3088
_reflns_number_total             3243
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kp2249.cif
_cod_data_source_block           I
_cod_database_code               2225309
_cod_database_fobs_code          2225309