6-Amino-3-methyl-1-phenyl-1<i>H</i>-pyrazolo[3,4-<i>b</i>]pyrazine-5-carboxamide
Kaur, Manpreet; Mohamed, Shaaban K.; Akkurt, Mehmet; Jasinski, Jerry P.; El-Emary, Talaat I.; Albayati, Mustafa R.; IUCrData 1 (2016) x161742–; doi:10.1107/S2414314616017429

data_1544532
_publ_section_title
;
 6-Amino-3-methyl-1-phenyl-1<i>H</i>-pyrazolo[3,4-<i>b</i>]pyrazine-5-carboxamide
;
_journal_coeditor_code           TK4024
_journal_issue                   11
_journal_name_full               IUCrData
_journal_page_first              x161742
_journal_paper_doi               10.1107/S2414314616017429
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C13 H12 N6 O'
_chemical_formula_moiety         'C13 H12 N6 O'
_chemical_formula_sum            'C13 H12 N6 O'
_chemical_formula_weight         268.29
_chemical_name_systematic
;
6-Amino-3-methyl-1-phenyl-1<i>H</i>-pyrazolo[3,4-<i>b</i>]pyrazine-5-carboxamide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 92.067(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.7907(5)
_cell_length_b                   4.80351(15)
_cell_length_c                   17.1203(8)
_cell_measurement_reflns_used    1708
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      70.9990
_cell_measurement_theta_min      3.8740
_cell_volume                     1215.56(8)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0416
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4156
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.363
_diffrn_reflns_theta_min         5.170
_exptl_absorpt_coefficient_mu    0.829
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90894
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_description       needle
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.217
_refine_diff_density_min         -0.270
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2307
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0562P)^2^+0.3905P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1057
_refine_ls_wR_factor_ref         0.1123
_reflns_number_gt                2011
_reflns_number_total             2307
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tk4024sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1215.57(8)
_cod_database_code               1544532
_cod_database_fobs_code          1544532
_shelx_hkl_checksum              52710
_shelx_res_checksum              59544