Microwave-assisted catalyst-free multicomponent one-pot green synthesis of highly functionalized aminocyanopyridines and (4-hydroxy)quinolines in aqueous medium and its in silico studies
Kumar, Loveneesh; Verma, Nishant; Kumar, Neeraj; Sehrawat, Hitesh; Kumar, Rupesh; Chandra, Ramesh; New Journal of Chemistry 46 (2022) 20580–20591; doi:10.1039/D2NJ03933H

data_7061978
_publ_section_title
;
 Microwave-assisted catalyst-free multicomponent one-pot green synthesis
 of highly functionalized aminocyanopyridines and (4-hydroxy)quinolines in
 aqueous medium and its in silico studies
;
_journal_issue                   43
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              20580
_journal_page_last               20591
_journal_paper_doi               10.1039/D2NJ03933H
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C13 H7 N3 O'
_chemical_formula_sum            'C13 H7 N3 O'
_chemical_formula_weight         221.22
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-04-26 deposited with the CCDC.	2022-09-30 downloaded from the CCDC.
;
_cell_angle_alpha                93.253(4)
_cell_angle_beta                 106.352(4)
_cell_angle_gamma                100.812(4)
_cell_formula_units_Z            2
_cell_length_a                   6.6879(7)
_cell_length_b                   8.0843(9)
_cell_length_c                   9.8873(11)
_cell_measurement_reflns_used    2497
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.42
_cell_volume                     500.43(10)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'BRUKER APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0808
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            22207
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.352
_diffrn_reflns_theta_min         2.161
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_description       NEEDLE
_exptl_crystal_F_000             228
_exptl_crystal_size_max          0.224
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.055
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2494
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0570
_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^)+(0.0769P)^2^+0.3087P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1457
_refine_ls_wR_factor_ref         0.1721
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1659
_reflns_number_total             2494
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj03933h2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7061978.cif.'
_cod_database_code               7061978
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.978
_shelx_estimated_absorpt_t_max   0.995
_shelx_res_checksum              32842