Crystal structure analysis of ethyl 6-(4-methoxyphenyl)-1-methyl-4-methylsulfanyl-3-phenyl-1<i>H</i>-pyrazolo[3,4-<i>b</i>]pyridine-5-carboxylate
Surya Prakash Rao, H.; Gunasundari, Ramalingam; Muthukumaran, Jayaraman; Acta Crystallographica Section E 76 (2020) 1209–1212; doi:10.1107/S2056989020008841

data_2243475
_publ_section_title
;
 Crystal structure analysis of ethyl
 6-(4-methoxyphenyl)-1-methyl-4-methylsulfanyl-3-phenyl-1<i>H</i>-pyrazolo[3,4-<i>b</i>]pyridine-5-carboxylate
;
_journal_coeditor_code           DX2029
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1209
_journal_page_last               1212
_journal_paper_doi               10.1107/S2056989020008841
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C24 H23 N3 O3 S'
_chemical_formula_moiety         'C24 H23 N3 O3 S'
_chemical_formula_sum            'C24 H23 N3 O3 S'
_chemical_formula_weight         433.51
_chemical_name_systematic
'Ethyl 6-(4-methoxyphenyl)-1-methyl-4-methylsulfanyl-3-phenyl-1<i>H</i>-pyrazolo[3,4-<i>b</i>]pyridine-5-carboxylate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                98.550(5)
_cell_angle_beta                 105.632(4)
_cell_angle_gamma                111.015(4)
_cell_formula_units_Z            2
_cell_length_a                   10.1911(4)
_cell_length_b                   10.7274(6)
_cell_length_c                   11.7692(6)
_cell_measurement_reflns_used    3586
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.1099
_cell_measurement_theta_min      3.7510
_cell_volume                     1112.76(11)
_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), PLATON (Spek, 2020) and
Mercury
(Macrae <i>et al.</i>,  2020)
;
_computing_publication_material
;
ORTEP-3 for Windows (Farrugia, 2012), PLATON (Spek, 2020) and
Mercury
(Macrae <i>et al.</i>,  2020)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015)
;
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 15.9821
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.856
_diffrn_measurement_device_type  'Agilent Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13297
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.174
_diffrn_reflns_theta_min         3.759
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.176
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.42
_refine_diff_density_max         0.201
_refine_diff_density_min         -0.258
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         5161
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0480
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1452
_refine_ls_wR_factor_ref         0.1684
_reflns_number_gt                3672
_reflns_number_total             5161
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dx2029sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1112.75(10)
_cod_database_code               2243475
_cod_database_fobs_code          2243475
_shelx_hkl_checksum              37064
_shelx_res_checksum              98527