Ethyl 4,6-dimethyl-3-oxo-2-phenyl-3,7-dihydro-2<i>H</i>-pyrazolo[3,4-<i>b</i>]pyridine-5-carboxylate monohydrate
Akhramez, Soufiane; Hafid, Abderrafia; Khouili, Mostafa; Mentre, Olivier; Ketatni, El Mostafa; IUCrData 1 (2016) x161619–; doi:10.1107/S2414314616016199

data_1544290
_publ_section_title
;
 Ethyl
 4,6-dimethyl-3-oxo-2-phenyl-3,7-dihydro-2<i>H</i>-pyrazolo[3,4-<i>b</i>]pyridine-5-carboxylate
 monohydrate
;
_journal_coeditor_code           XU4017
_journal_issue                   10
_journal_name_full               IUCrData
_journal_page_first              x161619
_journal_paper_doi               10.1107/S2414314616016199
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C17 H17 N3 O3, H2 O'
_chemical_formula_moiety         'C17 H17 N3 O3, H2 O'
_chemical_formula_sum            'C17 H19 N3 O4'
_chemical_formula_weight         329.35
_chemical_name_systematic
'Ethyl 4,6-dimethyl-3-oxo-2-phenyl-3,7-dihydro-2<i>H</i>-pyrazolo[3,4-<i>b</i>]pyridine-5-carboxylate monohydrate'
_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   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 113.903(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5321(15)
_cell_length_b                   18.794(3)
_cell_length_c                   9.0491(12)
_cell_measurement_reflns_used    2879
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.000
_cell_measurement_theta_min      2.115
_cell_volume                     1637.6(4)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg et al.,
2012)
;
_computing_publication_material
;
PLATON (Spek, 2009) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2014 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker DUO APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            15373
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.115
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.239
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2879
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.1065
_refine_ls_R_factor_gt           0.0561
_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^)+(0.0837P)^2^+0.5493P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1452
_refine_ls_wR_factor_ref         0.1664
_reflns_number_gt                1709
_reflns_number_total             2879
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            xu4017sup1.cif
_cod_data_source_block           I
_cod_database_code               1544290
_cod_database_fobs_code          1544290
_shelx_hkl_checksum              95283
_shelx_res_checksum              3509