4-(2-Methylprop-2-enyl)-1-[3-(trifluoromethyl)phenyl]thiosemicarbazide
Chopra, Deepak; Choudhury, A. R; Nagarajan, K.; Guru Row, T. N.; Acta Crystallographica Section E 60 (2004) o2017–o2018; doi:10.1107/S1600536804025322

data_2204473
_publ_section_title
;
 4-(2-Methylprop-2-enyl)-1-[3-(trifluoromethyl)phenyl]thiosemicarbazide
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2017
_journal_page_last               o2018
_journal_paper_doi               10.1107/S1600536804025322
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C12 H14 F3 N3 S1'
_chemical_formula_moiety         'C12 H14 F3 N3 S1'
_chemical_formula_sum            'C12 H14 F3 N3 S'
_chemical_formula_weight         289.31
_chemical_name_systematic
;
4-(2-Methylprop-2-enyl)-1-[3-(trifluoromethyl)phenyl]thiosemicarbazide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 108.387(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.964(2)
_cell_length_b                   6.0900(8)
_cell_length_c                   15.754(2)
_cell_measurement_reflns_used    975
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.2
_cell_measurement_theta_min      1.4
_cell_volume                     1362.4(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and CAMERON (Watkin et al., 1993)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device_type  'Bruker SMART CCD 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  0.0518
_diffrn_reflns_av_sigmaI/netI    0.0579
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10483
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.70
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.262
_exptl_absorpt_correction_T_max  0.9405
_exptl_absorpt_correction_T_min  0.9126
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.41
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             599.9
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.836
_refine_diff_density_min         -0.406
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.906
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         2913
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.906
_refine_ls_R_factor_all          0.1254
_refine_ls_R_factor_gt           0.0763
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.2P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2227
_refine_ls_wR_factor_ref         0.2490
_reflns_number_gt                1741
_reflns_number_total             2913
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6385.cif
_cod_data_source_block           I
_cod_original_cell_volume        1362.3(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C12 H14 F3 N3 S1'
_cod_database_code               2204473
_cod_database_fobs_code          2204473