<i>N</i>-(4-Chlorophenyl)-4-(pyrimidin-2-yl)piperazine-1-carboxamide
Li, Yu-Feng; Acta Crystallographica Section E 67 (2011) o2575–; doi:10.1107/S160053681103515X

data_2231885
_publ_section_title
;
 <i>N</i>-(4-Chlorophenyl)-4-(pyrimidin-2-yl)piperazine-1-carboxamide
;
_journal_coeditor_code           HB6389
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2575
_journal_paper_doi               10.1107/S160053681103515X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C15 H16 Cl N5 O'
_chemical_formula_moiety         'C15 H16 Cl N5 O'
_chemical_formula_sum            'C15 H16 Cl N5 O'
_chemical_formula_weight         317.78
_chemical_name_systematic
;
<i>N</i>-(4-Chlorophenyl)-4-(pyrimidin-2-yl)piperazine-1-carboxamide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.50(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.992(2)
_cell_length_b                   9.978(2)
_cell_length_c                   31.197(6)
_cell_measurement_reflns_used    3210
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.86
_cell_measurement_theta_min      3.11
_cell_volume                     3107.4(11)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0698
_diffrn_reflns_av_sigmaI/netI    0.0620
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            29790
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    0.255
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.350
_refine_ls_extinction_coef       0.0100(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.932
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         7075
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.932
_refine_ls_R_factor_all          0.1384
_refine_ls_R_factor_gt           0.0584
_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^)+(0.1316P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1483
_refine_ls_wR_factor_ref         0.2231
_reflns_number_gt                3210
_reflns_number_total             7075
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6389.cif
_cod_data_source_block           I
_cod_original_cell_volume        3107.3(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2231885
_cod_database_fobs_code          2231885