Aiding the versatility of simple ammonium ionic liquids by the synthesis of bioactive 1,2,3,4-tetrahydropyrimidine, 2-aminothiazole and quinazolinone derivatives
Kakati, Praachi; Singh, Preeti; Yadav, Priyanka; Awasthi, Satish Kumar; New Journal of Chemistry 45 (2021) 6724–6738; doi:10.1039/D1NJ00280E

data_7060449
_publ_section_title
;
 Aiding the versatility of simple ammonium ionic liquids by the synthesis
 of bioactive 1,2,3,4-tetrahydropyrimidine, 2-aminothiazole and
 quinazolinone derivatives
;
_journal_issue                   15
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6724
_journal_page_last               6738
_journal_paper_doi               10.1039/D1NJ00280E
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C14 Cl N2 O3'
_chemical_formula_sum            'C14 Cl N2 O3'
_chemical_formula_weight         279.62
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-10-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-10-16 deposited with the CCDC.	2021-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.876(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4372(5)
_cell_length_b                   7.2932(2)
_cell_length_c                   16.2417(6)
_cell_measurement_reflns_used    4183
_cell_measurement_temperature    298.8(6)
_cell_measurement_theta_max      27.6000
_cell_measurement_theta_min      3.6090
_cell_volume                     1394.01(9)
_computing_cell_refinement       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      298.8(6)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9853
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.8715
_diffrn_measured_fraction_theta_max 0.8715
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -11.00  25.00   1.00    2.00    --  -14.36 -99.00 -30.00   36
  2  \w    -22.00  42.00   1.00    2.00    --  -14.36  57.00  60.00   64
  3  \w      2.00  86.00   1.00    2.00    --   18.43  57.00 120.00   84
  4  \w    -39.00  45.00   1.00    2.00    --   18.43 -77.00 -30.00   84
  5  \w    -19.00  57.00   1.00    2.00    --   18.43 -99.00-120.00   76
  6  \w      6.00  86.00   1.00    2.00    --   18.43  57.00 -60.00   80
  7  \w      3.00  80.00   1.00    2.00    --   18.43  57.00-150.00   77
  8  \w     -7.00  85.00   1.00    2.00    --   18.43  19.00  60.00   92
  9  \w     -3.00  67.00   1.00    2.00    --   18.43-116.00 127.54   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0541936000
_diffrn_orient_matrix_UB_12      -0.0119236000
_diffrn_orient_matrix_UB_13      -0.0317637000
_diffrn_orient_matrix_UB_21      0.0263502000
_diffrn_orient_matrix_UB_22      -0.0222075000
_diffrn_orient_matrix_UB_23      -0.0314716000
_diffrn_orient_matrix_UB_31      0.0006619000
_diffrn_orient_matrix_UB_32      -0.0939206000
_diffrn_orient_matrix_UB_33      0.0114742000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0810
_diffrn_reflns_av_unetI/netI     0.0717
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21213
_diffrn_reflns_theta_full        29.6046
_diffrn_reflns_theta_max         29.60
_diffrn_reflns_theta_min         3.33
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.280
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.3322
_exptl_crystal_F_000             556.8877
_refine_diff_density_max         3.0207
_refine_diff_density_min         -3.0934
_refine_diff_density_rms         0.2096
_refine_ls_d_res_high            0.7193
_refine_ls_d_res_low             6.1225
_refine_ls_goodness_of_fit_ref   2.6068
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     161
_refine_ls_number_reflns         6822
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.6068
_refine_ls_R_factor_all          0.2272
_refine_ls_R_factor_gt           0.1831
_refine_ls_shift/su_max          0.7017
_refine_ls_shift/su_mean         0.2042
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4501
_refine_ls_wR_factor_ref         0.4857
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              -16
_reflns_limit_k_max              10
_reflns_limit_k_min              -9
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                4282
_reflns_number_total             6822
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d1nj00280e2.cif
_cod_data_source_block           IL-9
_cod_depositor_comments
;
Adding full bibliography for 7060449--7060450.cif.

2025-03-29
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C56 Cl4 N8 O12'
_cod_original_formula_weight         1118.48
_cod_original_formula_moiety         '4(C14 Cl N2 O3)'
_cod_original_formula_units_Z            1
_cod_database_code               7060449
_chemical_oxdiff_formula         'C14 H15 Cl N2 O3'
_chemical_oxdiff_usercomment     07-010-2019
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
;
_oxdiff_exptl_absorpt_empirical_full_max 1.145
_oxdiff_exptl_absorpt_empirical_full_min 0.776