<i>N</i>-[Ethyl(2-hydroxyethyl)carbamothioyl]-3-fluorobenzamide
Awang, Nor Wahida.; Hasbullah, Siti Aishah; Yusoff, Siti Fairus M.; Yamin, Bohari M.; Acta Crystallographica Section E 70 (2014) o570–; doi:10.1107/S1600536814008174

data_2239363
_publ_section_title
;
 <i>N</i>-[Ethyl(2-hydroxyethyl)carbamothioyl]-3-fluorobenzamide
;
_journal_coeditor_code           BQ2395
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o570
_journal_paper_doi               10.1107/S1600536814008174
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C12 H15 F N2 O2 S'
_chemical_formula_moiety         'C12 H15 F N2 O2 S'
_chemical_formula_sum            'C12 H15 F N2 O2 S'
_chemical_formula_weight         270.32
_chemical_name_systematic
;
<i>N</i>-[Ethyl(2-hydroxyethyl)carbamothioyl]-3-fluorobenzamide
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.0205(3)
_cell_length_b                   12.9441(6)
_cell_length_c                   17.1071(9)
_cell_measurement_reflns_used    11689
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.2
_cell_measurement_theta_min      3.1
_cell_volume                     1333.16(11)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL2013 (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
;
Bruker SMART APEX CCD area-detector
;
_diffrn_measurement_method       '\w 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  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0211
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21708
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.2
_diffrn_reflns_theta_min         3.1
_exptl_absorpt_coefficient_mu    0.251
_exptl_absorpt_correction_T_max  0.9309
_exptl_absorpt_correction_T_min  0.8850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.221
_refine_diff_density_min         -0.175
_refine_ls_abs_structure_details 'Flack (1983), 1378 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.05(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         3290
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0362
_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^)+(0.0367P)^2^+0.3143P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0863
_reflns_number_gt                2864
_reflns_number_total             3290
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bq2395sup1.cif
_cod_data_source_block           I
_cod_database_code               2239363
_cod_database_fobs_code          2239363