2-[6-Thioxo-5-(2,4,6-trimethylphenyl)-1,3,5-thiadiazinan-3-yl]acetic acid
Arfan, Mohammad; Tahir, M. Nawaz; Shah, Muhammad Ishaq Ali; Khan, Rassol; Iqbal, Mohammad S.; Acta Crystallographica Section E 65 (2009) o902–; doi:10.1107/S1600536809011027

data_2221398
_publ_section_title
;
 2-[6-Thioxo-5-(2,4,6-trimethylphenyl)-1,3,5-thiadiazinan-3-yl]acetic
 acid
;
_journal_coeditor_code           HK2650
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o902
_journal_paper_doi               10.1107/S1600536809011027
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C14 H18 N2 O2 S2'
_chemical_formula_moiety         'C14 H18 N2 O2 S2'
_chemical_formula_sum            'C14 H18 N2 O2 S2'
_chemical_formula_weight         310.42
_chemical_name_systematic
;
2-[6-Thioxo-5-(2,4,6-trimethylphenyl)-1,3,5-thiadiazinan-3-yl]acetic acid
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   6.9134(4)
_cell_length_b                   17.6934(11)
_cell_length_c                   24.9073(15)
_cell_measurement_reflns_used    3957
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.83
_cell_measurement_theta_min      2.44
_cell_volume                     3046.7(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material
;
WinGX (Farrugia, 1999) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 7.40
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD area-detector'
_diffrn_measurement_method       \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  0.0528
_diffrn_reflns_av_sigmaI/netI    0.0528
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            18229
_diffrn_reflns_theta_full        28.83
_diffrn_reflns_theta_max         28.83
_diffrn_reflns_theta_min         2.44
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.352
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_correction_T_min  0.922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.268
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         3957
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1180
_refine_ls_R_factor_gt           0.0462
_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^)+(0.0418P)^2^+2.0698P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.1320
_reflns_number_gt                2120
_reflns_number_total             3957
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2650.cif
_cod_data_source_block           I
_cod_database_code               2221398
_cod_database_fobs_code          2221398