Regioselective synthesis of novel nitroso-pyrazolylquinoxalines <i>via</i> HOAc-mediated cyclocondensation of 2-hydroxyimino-1,3-diketones with hydrazinylquinoxalines.
Bobrov, Pavel S.; Kirik, Sergei D.; Peterson, Ivan V.; Suboch, Georgii A.; Organic & biomolecular chemistry 21 (2023) 3604–3614; doi:10.1039/d3ob00356f

data_7159283
_publ_section_title
;
 Regioselective synthesis of novel nitroso-pyrazolylquinoxalines
 <i>via</i> HOAc-mediated cyclocondensation of
 2-hydroxyimino-1,3-diketones with hydrazinylquinoxalines.
;
_journal_issue                   17
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              3604
_journal_page_last               3614
_journal_paper_doi               10.1039/d3ob00356f
_journal_volume                  21
_journal_year                    2023
_chemical_formula_analytical     'C18 H13 N5 O2'
_chemical_formula_iupac          'C18 H13 N5 O2'
_chemical_formula_structural     '(C8 N2 H4 O H) C4 H3 N3 O C6 H5'
_chemical_formula_sum            'C18 H13 N5 O2'
_chemical_formula_weight         331.33
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_update_record
;
2022-12-07 deposited with the CCDC.	2023-04-10 downloaded from the CCDC.
;
_cell_angle_alpha                90.000000
_cell_angle_beta                 111.748(8)
_cell_angle_gamma                90.000000
_cell_formula_units_Z            4
_cell_length_a                   15.7306(9)
_cell_length_b                   14.9839(8)
_cell_length_c                   7.2686(5)
_cell_measurement_temperature    295
_cell_volume                     1591.31(19)
_computing_cell_refinement       'DICVOL04 (Boultif, Louer, 2004)'
_computing_structure_refinement  'FULLPROF (Rodriguez-Carvajal, )'
_computing_structure_solution    'FOX (Favre-Nicolin, Cerny, 2002)'
_diffrn_ambient_temperature      295
_diffrn_detector_type            PIXcel
_diffrn_measurement_device       'PANalytical X'Pert PRO'
_diffrn_measurement_method       '\q/2\q scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    0.779
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_meas      ' '
_exptl_crystal_description       sphere
_exptl_crystal_F_000             688
_exptl_crystal_size_rad          0.001
_pd_instr_location
;
 ?
 Structure And Spectroscopic Investigations Lab.
 Institute of Chem.& Chem. Tech.,
 660049,Krasnoyarsk,
 Russia
;
_pd_meas_2theta_range_inc        0.026000
_pd_meas_2theta_range_max        90.96700
_pd_meas_2theta_range_min        3.07900
_pd_meas_number_of_points        3688
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.026000
_pd_proc_2theta_range_max        90.96700
_pd_proc_2theta_range_min        3.07900
_pd_proc_info_data_reduction     none
_pd_proc_info_excluded_regions   none
_pd_proc_ls_background_function
'linear interpolation between 30 points with refined heights'
_pd_proc_ls_pref_orient_corr     'March-Dollase correction'
_pd_proc_ls_profile_function     'Pearson VII'
_pd_proc_ls_prof_R_factor        7.6
_pd_proc_ls_prof_wR_expected     4.7
_pd_proc_ls_prof_wR_factor       9.5
_refine_ls_goodness_of_fit_all   2.02
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           userblock
_refine_ls_number_parameters     90
_refine_ls_number_restraints     20
_refine_ls_R_I_factor            7.6
_refine_ls_shift/su_max          0.1
_refine_ls_shift/su_mean         0.05
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            d3ob00356f2.cif
_cod_data_source_block           C18H13N5O2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_space_group_crystal_system' value 'Monoclinic' was
changed to 'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7159283.cif.
;
_cod_original_cell_volume        1591.31
_cod_database_code               7159283
_icdd_density_calculated         1.383