2-(Benzo[<i>d</i>]thiazol-2-ylsulfanyl)-<i>N</i>-(6-methyl-2-pyridyl)acetamide
Zhao, Bing; Wang, Hui; Li, Qiang; Gao, Yan; Liang, Dong; Acta Crystallographica Section E 65 (2009) o958–; doi:10.1107/S1600536809011519

data_2221572
_publ_section_title
2-(Benzo[<i>d</i>]thiazol-2-ylsulfanyl)-<i>N</i>-(6-methyl-2-pyridyl)acetamide
_journal_coeditor_code           AT2753
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o958
_journal_paper_doi               10.1107/S1600536809011519
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C15 H13 N3 O S2'
_chemical_formula_moiety         'C15 H13 N3 O S2'
_chemical_formula_sum            'C15 H13 N3 O S2'
_chemical_formula_weight         315.40
_chemical_name_systematic
2-(Benzo[<i>d</i>]thiazol-2-ylsulfanyl)-<i>N</i>-(6-methyl-2-pyridyl)acetamide
_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
_cell_angle_alpha                74.78(3)
_cell_angle_beta                 89.55(3)
_cell_angle_gamma                69.34(3)
_cell_formula_units_Z            2
_cell_length_a                   8.1919(16)
_cell_length_b                   9.0818(18)
_cell_length_c                   11.107(2)
_cell_measurement_reflns_used    2582
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.908
_cell_measurement_theta_min      1.909
_cell_volume                     742.8(3)
_computing_cell_refinement
'CrystalClear (Molecular Structure Corporation & Rigaku, 1999)'
_computing_data_collection
'CrystalClear (Molecular Structure Corporation & Rigaku, 1999)'
_computing_data_reduction
'CrystalClear (Molecular Structure Corporation & Rigaku, 1999)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_sigmaI/netI    0.0681
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9391
_diffrn_reflns_theta_full        27.89
_diffrn_reflns_theta_max         27.89
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.360
_exptl_absorpt_correction_T_max  0.9649
_exptl_absorpt_correction_T_min  0.9447
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.379
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         3526
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0398P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0920
_reflns_number_gt                2615
_reflns_number_total             3526
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2753.cif
_cod_data_source_block           I
_cod_database_code               2221572
_cod_database_fobs_code          2221572