4-Chloro-<i>N</i>-methyl-6-(morpholin-4-yl)-<i>N</i>-phenyl-1,3,5-triazin-2-amine
Tao Zeng; Wan-Zhong Ren; Lie-Gang Sun; Acta Crystallographica Section E 64 (2008) o277–o277; doi:10.1107/S1600536807066093

data_2217270
_publ_section_title
4-Chloro-<i>N</i>-methyl-6-(morpholin-4-yl)-<i>N</i>-phenyl-1,3,5-triazin-2-amine
_journal_coeditor_code           RZ2182
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o277
_journal_page_last               o277
_journal_paper_doi               10.1107/S1600536807066093
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C14 H16 Cl N5 O'
_chemical_formula_moiety         'C14 H16 Cl N5 O'
_chemical_formula_sum            'C14 H16 Cl N5 O'
_chemical_formula_weight         305.77
_chemical_name_systematic
;
4-Chloro-N-methyl-6-(morpholin-4-yl)-N-phenyl-1,3,5-triazin-2-amine
;
_space_group_IT_number           52
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.121(3)
_cell_length_b                   17.308(3)
_cell_length_c                   10.0243(17)
_cell_measurement_reflns_used    2473
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      22.18
_cell_measurement_theta_min      2.35
_cell_volume                     2970.5(9)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0653
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16109
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         2.35
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.264
_exptl_absorpt_correction_T_max  0.9741
_exptl_absorpt_correction_T_min  0.9442
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.190
_refine_diff_density_min         -0.266
_refine_ls_extinction_coef       0.0011(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         3053
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1078
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.062P)^2^+0.2969P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1109
_refine_ls_wR_factor_ref         0.1361
_reflns_number_gt                1607
_reflns_number_total             3053
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2182.cif
_cod_data_source_block           I
_cod_original_cell_volume        2970.4(9)
_cod_database_code               2217270
_cod_database_fobs_code          2217270