Synthesis, solvatochromism and crystal structure of 5-Methoxy-5,6-diphenyl-4,5-dihydro-2H -1,2,4-triazine-3-thione
Behrooz Rezaei; Mehrnoosh Fazlollahi; Chemistry Central Journal 7 (2013) 130–; doi:10.1186/1752-153X-7-130

data_1547209
_publ_section_title
;
 Synthesis, solvatochromism and crystal structure of
 5-Methoxy-5,6-diphenyl-4,5-dihydro-2H -1,2,4-triazine-3-thione
;
_journal_name_full               'Chemistry Central Journal'
_journal_page_first              130
_journal_paper_doi               10.1186/1752-153X-7-130
_journal_volume                  7
_journal_year                    2013
_chemical_formula_sum            'C16 H15 N3 O S'
_chemical_formula_weight         297.37
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 101.290(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.6990(10)
_cell_length_b                   8.5000(10)
_cell_length_c                   18.044(2)
_cell_measurement_temperature    193(2)
_cell_volume                     1458.8(3)
_computing_data_collection       STOE-X-AREA
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  STOE-IPDSII
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10112
_diffrn_reflns_theta_full        25.66
_diffrn_reflns_theta_max         25.66
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    0.224
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       0.062(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         2618
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0371
_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^)+(0.0541P)^2^+0.5730P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1024
_reflns_number_gt                2456
_reflns_number_total             2618
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            13065_2013_668_MOESM1_ESM.txt
_cod_data_source_block           k125m
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               1547209