Novel stereoselective 2,3-disubstituted quinazoline-4(3H)-one derivatives derived from glycine as a potent antimalarial lead
Patel, Tarosh S.; Vanparia, Satish F.; Gandhi, Sahaj A.; Patel, Urmila H.; Dixit, Ritu B.; Chudasama, Chaitanya J.; Dixit, Bharat C.; New J. Chem. 39 (2015) 8638–; doi:10.1039/C5NJ01408E

data_7055093
_publ_section_title
;
 Novel stereoselective 2,3-disubstituted quinazoline-4(3H)-one derivatives
 derived from glycine as a potent antimalarial lead
;
_journal_issue                   11
_journal_name_full               'New J. Chem.'
_journal_page_first              8638
_journal_paper_doi               10.1039/C5NJ01408E
_journal_volume                  39
_journal_year                    2015
_chemical_formula_sum            'C17 H19 N5 O5 S'
_chemical_formula_weight         405.43
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-08-21 deposited with the CCDC.
2015-08-27 downloaded from the CCDC.
;
_cell_angle_alpha                115.3130(10)
_cell_angle_beta                 95.6140(10)
_cell_angle_gamma                93.3030(10)
_cell_formula_units_Z            2
_cell_length_a                   8.8900(2)
_cell_length_b                   10.3346(2)
_cell_length_c                   11.2245(2)
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.63
_cell_measurement_theta_min      2.12
_cell_volume                     922.08(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0283
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15472
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.03
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.217
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            transparent
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Octahedral
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         4260
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0469
_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^)+(0.0842P)^2^+0.3601P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1361
_refine_ls_wR_factor_ref         0.1432
_reflns_number_gt                3766
_reflns_number_total             4260
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5nj01408e2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments          'Adding full bibliography for 7055093.cif.'
_cod_original_cell_volume        922.07(3)
_cod_database_code               7055093