4-{[4-(3,5-Dimethoxybenzamido)phenyl]sulfanyl}-<i>N</i>-methylpyridine-2-carboxamide
Huang, Ting-Ting; Meng, Na-Na; Qing, Xiao-Yu; Yu, Luo-Ting; Acta Crystallographica Section E 67 (2011) o856–; doi:10.1107/S1600536811006490

data_2229703
_publ_section_title
;
 4-{[4-(3,5-Dimethoxybenzamido)phenyl]sulfanyl}-<i>N</i>-methylpyridine-2-carboxamide
;
_journal_coeditor_code           IM2258
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o856
_journal_paper_doi               10.1107/S1600536811006490
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C22 H21 N3 O4 S'
_chemical_formula_moiety         'C22 H21 N3 O4 S'
_chemical_formula_sum            'C22 H21 N3 O4 S'
_chemical_formula_weight         423.49
_chemical_name_systematic
;
4-{[4-(3,5-Dimethoxybenzamido)phenyl]sulfanyl}-<i>N</i>-methylpyridine-
2-carboxamide
;
_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                102.723(4)
_cell_angle_beta                 105.949(4)
_cell_angle_gamma                90.975(4)
_cell_formula_units_Z            4
_cell_length_a                   11.1165(5)
_cell_length_b                   13.5678(6)
_cell_length_c                   15.3183(6)
_cell_measurement_reflns_used    5046
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2428
_cell_measurement_theta_min      2.8964
_cell_volume                     2159.51(17)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_molecular_graphics    'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material  'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0874
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Eos'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0960
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18448
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    0.183
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.98909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2010)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.229
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         8806
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1087
_refine_ls_R_factor_gt           0.0435
_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^)+(0.0126P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0608
_refine_ls_wR_factor_ref         0.0652
_reflns_number_gt                4117
_reflns_number_total             8806
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            im2258.cif
_cod_data_source_block           I
_cod_original_cell_volume        2159.51(16)
_cod_database_code               2229703
_cod_database_fobs_code          2229703