Transition-metal-free solid phase synthesis of 1,2-disubstituted 4-quinolones via regiospecific synthesis of enaminones
Vinayaka, Ajjampura C.; Swaroop, Toreshettahally R.; Chikkade, Prasanna Kumara; Rangappa, Kanchugarakoppal S.; Sadashiva, Maralinganadoddi P.; RSC Adv.  (2016) –; doi:10.1039/C5RA21421A

data_7223819
_publ_section_title
;
 Transition-metal-free solid phase synthesis of 1,2-disubstituted
 4-quinolones via regiospecific synthesis of enaminones
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA21421A
_journal_year                    2016
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C23 H16 F3 N3 O3'
_chemical_formula_sum            'C23 H16 F3 N3 O3'
_chemical_formula_weight         439.39
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2014-03-10 deposited with the CCDC.
2016-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.592(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.3819(12)
_cell_length_b                   8.0471(10)
_cell_length_c                   26.808(4)
_cell_measurement_temperature    296
_cell_volume                     2019.9(5)
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.918
_diffrn_measured_fraction_theta_max 0.918
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6785
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        48.83
_diffrn_reflns_theta_max         48.83
_diffrn_reflns_theta_min         5.10
_exptl_absorpt_coefficient_mu    0.991
_exptl_absorpt_correction_type   ' ?'
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             904
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       0.0025(5)
_refine_ls_extinction_expression FC^*^=KFC[1+0.001XFC^2^\L^3^/SIN(2\Q)]^-1/4^
_refine_ls_extinction_method     shelxl
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         1801
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0804P)^2^+1.7702P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1323
_refine_ls_wR_factor_ref         0.1461
_reflns_number_gt                1696
_reflns_number_total             1801
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c5ra21421a1.cif
_cod_data_source_block           chandru_3_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_cell_volume        2020.0(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7223819