4-Ethyl-1-[4-(methylsulfanyl)benzylidene]thiosemicarbazide
Li, Yu-Feng; Jian, Fang-Fang; Acta Crystallographica Section E 66 (2010) o1715–; doi:10.1107/S1600536810022920

data_2226487
_publ_section_title
;
 4-Ethyl-1-[4-(methylsulfanyl)benzylidene]thiosemicarbazide
;
_journal_coeditor_code           HB5494
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1715
_journal_paper_doi               10.1107/S1600536810022920
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C11 H15 N3 S2'
_chemical_formula_moiety         'C11 H15 N3 S2'
_chemical_formula_sum            'C11 H15 N3 S2'
_chemical_formula_weight         253.38
_chemical_name_systematic
;
4-Ethyl-1-[4-(methylsulfanyl)benzylidene]thiosemicarbazide
;
_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                111.07(3)
_cell_angle_beta                 91.62(3)
_cell_angle_gamma                100.43(3)
_cell_formula_units_Z            8
_cell_length_a                   10.496(2)
_cell_length_b                   15.737(3)
_cell_length_c                   17.542(4)
_cell_measurement_reflns_used    8042
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.01
_cell_volume                     2645.3(11)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
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_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26033
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.381
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
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_refine_diff_density_max         0.678
_refine_diff_density_min         -0.440
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         12032
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_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0529
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1663
_refine_ls_wR_factor_ref         0.2007
_reflns_number_gt                8042
_reflns_number_total             12032
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5494.cif
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_cod_original_cell_volume        2645.4(9)
_cod_database_code               2226487
_cod_database_fobs_code          2226487