2-[4-(2-Fluorophenyl)piperazin-1-ylmethyl]-4,6-dimethylisothiazolo[5,4-<i>b</i>]pyridin-3(2<i>H</i>)-one
Karczmarzyk, Zbigniew; Malinka, Wiesław; Acta Crystallographica Section E 63 (2007) o3514–o3514; doi:10.1107/S1600536807033971

data_2214789
_publ_section_title
2-[4-(2-Fluorophenyl)piperazin-1-ylmethyl]-4,6-dimethylisothiazolo[5,4-<i>b</i>]pyridin-3(2<i>H</i>)-one
_journal_coeditor_code           LH2454
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3514
_journal_page_last               o3514
_journal_paper_doi               10.1107/S1600536807033971
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C19 H21 F N4 O S'
_chemical_formula_moiety         'C19 H21 F N4 O S'
_chemical_formula_sum            'C19 H21 F N4 O S'
_chemical_formula_weight         372.46
_chemical_name_systematic
;
2-[4-(2-Fluorophenyl)piperazin-1-ylmethyl]-4,6-
dimethylisothiazolo[5,4-b]pyridin-3(2H)-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.130(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.1180(10)
_cell_length_b                   10.551(2)
_cell_length_c                   22.054(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      39.69
_cell_measurement_theta_min      20.56
_cell_volume                     1887.7(5)
_computing_cell_refinement       KM4B8
_computing_data_collection       'KM4B8 (Ga\/ldecki <i>et al.</i>,  1996)'
_computing_data_reduction        'DATAPROC (Ga\/ldecki <i>et al.</i>,  1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 and WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Kuma KM-4 four-circle'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       1
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            4806
_diffrn_reflns_theta_full        80.23
_diffrn_reflns_theta_max         80.23
_diffrn_reflns_theta_min         4.01
_diffrn_standards_decay_%        0.34
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.735
_exptl_absorpt_correction_T_max  0.842
_exptl_absorpt_correction_T_min  0.582
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.294
_refine_ls_extinction_coef       0.0028(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         4034
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.1071
_refine_ls_R_factor_gt           0.0579
_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^)+(0.1364P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1748
_refine_ls_wR_factor_ref         0.2079
_reflns_number_gt                2273
_reflns_number_total             4034
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2454.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2214789
_cod_database_fobs_code          2214789