3-[4-(2-Chlorophenyl)piperazinomethyl]-5-methyl-1-benzoxazolin-2(3<i>H</i>)-one
Yavuz Koysal; Şamil Işık; Meriç Köksal; Hakkı Erdog̃an; Nesrin Gökhan; Acta Crystallographica Section E 59 (2003) o1975–o1976; doi:10.1107/S1600536803026230

data_2202912
_publ_section_title
3-[4-(2-Chlorophenyl)piperazinomethyl]-5-methyl-1-benzoxazolin-2(3<i>H</i>)-one
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1975
_journal_page_last               o1976
_journal_paper_doi               10.1107/S1600536803026230
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C19 H20 Cl N3 O2'
_chemical_formula_moiety         'C19 H20 Cl N3 O2'
_chemical_formula_sum            'C19 H20 Cl N3 O2'
_chemical_formula_weight         357.84
_chemical_name_systematic
;
3-[4-(2-Chlorophenyl)piperazinomethyl]-5-methyl-1-benzoxazolin-2(3H)-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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                84.042(8)
_cell_angle_beta                 84.028(9)
_cell_angle_gamma                82.499(9)
_cell_formula_units_Z            2
_cell_length_a                   6.2122(7)
_cell_length_b                   10.8899(12)
_cell_length_c                   13.0580(14)
_cell_measurement_reflns_used    8369
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      29.47
_cell_volume                     867.41(17)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material
'WinGX (Farrugia, 1997) and PARST (Nardelli, 1995)'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'Stoe IPDS-2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_sigmaI/netI    0.0412
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6303
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.57
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.238
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   spherical
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.573
_exptl_crystal_size_min          0.350
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.360
_refine_ls_extinction_coef       0.010(3)
_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   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3201
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.067P)^2^+0.1P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1234
_refine_ls_wR_factor_ref         0.1275
_reflns_number_gt                2762
_reflns_number_total             3201
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su6057.cif
_cod_data_source_block           I
_cod_database_code               2202912
_cod_database_fobs_code          2202912