4,6-Dimethyl-2-[4-(4-nitrophenyl)piperazin-1-ylmethyl]isothiazolo[5,4-<i>b</i>]pyridin-3(2<i>H</i>)-one
Karczmarzyk Zbigniew; Malinka Wiesław; Acta Crystallographica Section E 61 (2005) o3559–o3561; doi:10.1107/S160053680503117X

data_2207286
_publ_section_title
4,6-Dimethyl-2-[4-(4-nitrophenyl)piperazin-1-ylmethyl]isothiazolo[5,4-<i>b</i>]pyridin-3(2<i>H</i>)-one
_journal_coeditor_code           LH6501
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3559
_journal_page_last               o3561
_journal_paper_doi               10.1107/S160053680503117X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C19 H21 N5 O3 S'
_chemical_formula_moiety         'C19 H21 N5 O3 S'
_chemical_formula_sum            'C19 H21 N5 O3 S'
_chemical_formula_weight         399.47
_chemical_melting_point          475.0(10)
_chemical_name_systematic
;
4,6-Dimethyl-2-[4-(4-nitrophenyl)piperazin-1-
ylmethyl]isothiazolo[5,4-b]pyridin-3(2H)-one
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                99.94(3)
_cell_angle_beta                 101.43(3)
_cell_angle_gamma                109.04(3)
_cell_formula_units_Z            2
_cell_length_a                   7.879(2)
_cell_length_b                   8.825(2)
_cell_length_c                   14.927(3)
_cell_measurement_reflns_used    704
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      69.5
_cell_measurement_theta_min      3.0
_cell_volume                     929.6(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_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 et al., 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       \w
_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  0.0169
_diffrn_reflns_av_sigmaI/netI    0.0159
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10692
_diffrn_reflns_theta_full        70.14
_diffrn_reflns_theta_max         70.14
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    1.822
_exptl_absorpt_correction_T_max  0.764
_exptl_absorpt_correction_T_min  0.633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'[SADABS (Sheldrick, 2002), based on the method of Blessing (1995)]'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.203
_refine_diff_density_min         -0.275
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3403
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0419
_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^)+(0.0961P)^2^+0.0935P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1320
_refine_ls_wR_factor_ref         0.1345
_reflns_number_gt                3190
_reflns_number_total             3403
_reflns_threshold_expression     I>\2s(I)
_cod_data_source_file            lh6501.cif
_cod_data_source_block           IId
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '474-476' was changed to '475.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '474-476' was changed to '475.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2207286
_cod_database_fobs_code          2207286