Crystal structure of 3-methyl-1-phenyl-6-propyl-amino-1H-pyrazolo[3,4-b]pyridine-5-carbo-nitrile.
Jasinski, Jerry P.; Akkurt, Mehmet; Mohamed, Shaaban K.; Abdu-Allah, Hajjaj H M; Albayati, Mustafa R.; Acta crystallographica. Section E, Crystallographic communications 71 (2015) o766–7; doi:10.1107/S2056989015017004

data_2311306
_publ_section_title
;
 Crystal structure of
 3-methyl-1-phenyl-6-propyl-amino-1H-pyrazolo[3,4-b]pyridine-5-carbo-nitrile.
;
_journal_coeditor_code           HB7504
_journal_issue                   'Pt 10'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              o766
_journal_page_last               7
_journal_paper_doi               10.1107/S2056989015017004
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C17 H17 N5'
_chemical_formula_moiety         'C17 H17 N5'
_chemical_formula_sum            'C17 H17 N5'
_chemical_formula_weight         291.36
_chemical_name_systematic
3-Methyl-1-phenyl-6-propylamino-1<i>H</i>-pyrazolo[3,4-<i>b</i>]pyridine-5-carbonitrile
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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   mixed
_cell_angle_alpha                90
_cell_angle_beta                 96.547(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.1450(2)
_cell_length_b                   15.1359(7)
_cell_length_c                   19.5828(9)
_cell_measurement_reflns_used    2809
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      32.3640
_cell_measurement_theta_min      4.1430
_cell_volume                     1515.05(12)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2014 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 16.0416
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent Xcalibur Eos Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            10807
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         32.70
_diffrn_reflns_theta_min         3.41
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79531
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         5031
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0553
_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^)+(0.0575P)^2^+0.5443P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1288
_refine_ls_wR_factor_ref         0.1433
_reflns_number_gt                3834
_reflns_number_total             5031
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7504sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2311306
_shelx_hkl_checksum              77949