<i>N</i>-<i>tert</i>-Butyl-2-(2,6-dichlorophenyl)imidazo[1,2-a]pyrazin-3-amine
Fatima, Zeenat; Srinivasan, Thothadri; Koorathota, Suman; Thennarasu, Sathiah; Velmurugan, Devadasan; Acta Crystallographica Section E 69 (2013) o949–o950; doi:10.1107/S1600536813013640

data_2238049
_publ_section_title
;
 <i>N</i>-<i>tert</i>-Butyl-2-(2,6-dichlorophenyl)imidazo[1,2-a]pyrazin-3-amine
;
_journal_coeditor_code           SU2601
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o949
_journal_page_last               o950
_journal_paper_doi               10.1107/S1600536813013640
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C16 H16 Cl2 N4'
_chemical_formula_moiety         'C16 H16 Cl2 N4'
_chemical_formula_sum            'C16 H16 Cl2 N4'
_chemical_formula_weight         335.23
_chemical_name_systematic
;
<i>N</i>-<i>tert</i>-Butyl-2-(2,6-dichlorophenyl)imidazo[1,2-a]pyrazin-3-amine
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.218(2)
_cell_angle_beta                 99.320(3)
_cell_angle_gamma                113.026(2)
_cell_formula_units_Z            2
_cell_length_a                   8.1482(4)
_cell_length_b                   9.8553(5)
_cell_length_c                   11.5265(6)
_cell_measurement_reflns_used    3438
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.53
_cell_measurement_theta_min      1.81
_cell_volume                     833.31(8)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART APEXII area-detector'
_diffrn_measurement_method       '\w and \f scans'
_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  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0186
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12583
_diffrn_reflns_theta_full        26.53
_diffrn_reflns_theta_max         26.53
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.391
_exptl_absorpt_correction_T_max  0.9259
_exptl_absorpt_correction_T_min  0.8918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2008)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.401
_refine_ls_extinction_coef       0.029(4)
_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   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         3438
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0401
_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^)+(0.0616P)^2^+0.2520P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1141
_refine_ls_wR_factor_ref         0.1201
_reflns_number_gt                2941
_reflns_number_total             3438
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            su2601.cif
_cod_data_source_block           I
_cod_original_cell_volume        833.31(7)
_cod_database_code               2238049
_cod_database_fobs_code          2238049