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_7060450
_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         'C11 H12 N2 O2 S'
_chemical_formula_sum            'C11 H12 N2 O2 S'
_chemical_formula_weight         236.28
_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   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-11-03
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-11-04 deposited with the CCDC.	2021-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                75.781(5)
_cell_angle_beta                 74.928(5)
_cell_angle_gamma                89.897(5)
_cell_formula_units_Z            4
_cell_length_a                   7.2836(4)
_cell_length_b                   12.2470(7)
_cell_length_c                   13.7125(8)
_cell_measurement_reflns_used    4291
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.1240
_cell_measurement_theta_min      3.6870
_cell_volume                     1142.40(12)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9853
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.874
_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      7.00  53.00   1.00    2.50    --  -15.32  57.00 -30.00   46
  2  \w    -46.00  29.00   1.00    2.50    --   19.00 -38.00  90.00   75
  3  \w    -25.00  59.00   1.00    2.50    --   19.00 -99.00  60.00   84
  4  \w    -25.00  59.00   1.00    2.50    --   19.00 -99.00 -60.00   84
  5  \w    -19.00  59.00   1.00    2.50    --   19.00 -99.00-150.00   78
  6  \w    -84.00   3.00   1.00    2.50    --  -15.32 -57.00  60.00   87
  7  \w    -84.00  -2.00   1.00    2.50    --  -15.32 -57.00-120.00   82
  8  \w    -84.00 -16.00   1.00    2.50    --  -15.32 -57.00-180.00   68
  9  \w    -84.00   3.00   1.00    2.50    --  -15.32 -57.00 -30.00   87
;
_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      -0.0210124000
_diffrn_orient_matrix_UB_12      0.0574038000
_diffrn_orient_matrix_UB_13      -0.0139848000
_diffrn_orient_matrix_UB_21      0.0006188000
_diffrn_orient_matrix_UB_22      0.0051765000
_diffrn_orient_matrix_UB_23      0.0503116000
_diffrn_orient_matrix_UB_31      0.0988641000
_diffrn_orient_matrix_UB_32      0.0162263000
_diffrn_orient_matrix_UB_33      -0.0184480000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.874
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17516
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.874
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.385
_diffrn_reflns_theta_min         3.275
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.270
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79538
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_F_000             498
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5494
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0531
_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^)+(0.0504P)^2^+0.3697P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1329
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4008
_reflns_number_total             5494
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj00280e2.cif
_cod_data_source_block           thia-18
_cod_depositor_comments
;
Adding full bibliography for 7060449--7060450.cif.

2025-03-04
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         118.39
_cod_original_formula_moiety
'0.25(C11 H13 N2 O2 S), 0.25(C11 H12 N2 O2 S)'
_cod_original_formula_units_Z            8
_cod_original_formula_sum        'C5.50 H6.25 N O S0.50'
_cod_database_code               7060450
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C11 H12 N2 O2 S'
_chemical_oxdiff_usercomment     19-07-2018
_reflns_odcompleteness_completeness 99.61
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Rotating group:
 N009(H00I)
2.b Aromatic/amide H refined with riding coordinates:
 N003(H003), C2(H2), C00K(H00K), C00L(H00L), C4(H4), C3(H3), C00Q(H00Q),
 C00R(H00R), C00S(H00S)
2.c X=CH2 refined with riding coordinates:
 N006(H00A,H00B)
2.d Idealised Me refined as rotating group:
 C00T(H00C,H00D,H00E), C00U(H00F,H00G,H00H), C00V(H00M,H00N,H00O), C00W(H00P,
 H00T,H00U)
;
_shelx_res_checksum              91903
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.191
_oxdiff_exptl_absorpt_empirical_full_min 0.595