Multicomponent synthesis of styryl linked benzo[h]pyrazolo[3,4-b]quinoline-5,6(10H)-diones by liquid assisted grinding
Yadav, Rahul; Parvin, Tasneem; New Journal of Chemistry 45 (2021) 10388–10395; doi:10.1039/D1NJ00770J

data_7060689
_publ_section_title
;
 Multicomponent synthesis of styryl linked
 benzo[h]pyrazolo[3,4-b]quinoline-5,6(10H)-diones by liquid assisted
 grinding
;
_journal_issue                   23
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              10388
_journal_page_last               10395
_journal_paper_doi               10.1039/D1NJ00770J
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C29 H18 F N3 O2'
_chemical_formula_sum            'C29 H18 F N3 O2'
_chemical_formula_weight         459.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-02-05 deposited with the CCDC.	2021-05-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 123.03(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.177(4)
_cell_length_b                   12.753(5)
_cell_length_c                   11.653(4)
_cell_measurement_reflns_used    5942
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.38
_cell_measurement_theta_min      2.65
_cell_volume                     1143.4(8)
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3(Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker axs kappa apex3 Diffractometer'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2956
_diffrn_reflns_av_unetI/netI     0.2306
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10931
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        20.000
_diffrn_reflns_theta_max         20.000
_diffrn_reflns_theta_min         2.647
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6325
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_description       block
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.189
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details
;
 Flack x determined using 260 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -2.5(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         2133
_refine_ls_number_restraints     196
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.2444
_refine_ls_R_factor_gt           0.0817
_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^)+(0.0785P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1479
_refine_ls_wR_factor_ref         0.2121
_reflns_Friedel_coverage         0.982
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                833
_reflns_number_total             2133
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj00770j2.cif
_cod_data_source_block           NEW
_cod_depositor_comments
'Adding full bibliography for 7060689--7060690.cif.'
_cod_original_cell_volume        1143.3(8)
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               7060689
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.982
_shelx_estimated_absorpt_t_max   0.991
_shelx_res_checksum              80642