Crystal structure of 5-(4,5-dihydro-1<i>H</i>-imidazol-2-yl)-3-methyl-1-phenyl-1<i>H</i>-pyrazolo[3,4-<i>b</i>]pyrazin-6-amine
Mague, Joel T.; Mohamed, Shaaban K.; Akkurt, Mehmet; El-Emary, Talaat I.; Albayati, Mustafa R.; Acta Crystallographica Section E 70 (2014) o1212–o1213; doi:10.1107/S160053681402354X

data_2240160
_publ_section_title
;
 Crystal structure of
 5-(4,5-dihydro-1<i>H</i>-imidazol-2-yl)-3-methyl-1-phenyl-1<i>H</i>-pyrazolo[3,4-<i>b</i>]pyrazin-6-amine
;
_journal_coeditor_code           HG5415
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1212
_journal_page_last               o1213
_journal_paper_doi               10.1107/S160053681402354X
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C15 H15 N7'
_chemical_formula_moiety         'C15 H15 N7'
_chemical_formula_sum            'C15 H15 N7'
_chemical_formula_weight         293.34
_chemical_name_systematic
5-(4,5-Dihydro-1<i>H</i>-imidazol-2-yl)-3-methyl-1-phenyl-1<i>H</i>-pyrazolo[3,4-<i>b</i>]pyrazin-6-amine
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 98.5730(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.9412(2)
_cell_length_b                   15.7078(3)
_cell_length_c                   22.3276(4)
_cell_measurement_reflns_used    9946
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      71.742
_cell_measurement_theta_min      4.004
_cell_volume                     2754.00(10)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2014)
;
_computing_data_collection
;
<i>APEX2</i> (Bruker, 2014)
;
_computing_data_reduction
;
<i>SAINT</i>  (Bruker, 2014)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
<i>SHELXTL2014</i> (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2014</i> (Sheldrick, 2008)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            21033
_diffrn_reflns_theta_full        71.700
_diffrn_reflns_theta_max         71.998
_diffrn_reflns_theta_min         4.004
_exptl_absorpt_coefficient_mu    0.746
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.153
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.047
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.174
_refine_ls_extinction_coef       0.00012(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
<i>SHELXL2014</i> (Sheldrick, 2008)
;
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         2685
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0470P)^2^+1.7272P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.0938
_reflns_number_gt                2335
_reflns_number_total             2685
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg5415sup1.cif
_cod_data_source_block           I
_cod_database_code               2240160
_cod_database_fobs_code          2240160
_shelx_estimated_absorpt_t_min   0.894
_shelx_estimated_absorpt_t_max   0.966
_shelx_hkl_checksum              29397
_shelx_res_checksum              11151
_shelxl_version_number           2014/6