Design, synthesis and pharmacological studies of some new quinoline Schiff bases and 2,5-(disubstituted-[1,3,4])-oxadiazoles
Bharadwaj, S. Shashidhar; Poojary, Boja; Madan Kumar, S.; Byrappa, K.; Nagananda, Govinahalli Shivashankara; Chaitanya, Amajala Krishna; Zaveri, Kunal; Yarla, Nagendra Sastry; Shiralgi, Yallappa; Kudva, Avinash K.; Dhananjaya, B. L.; New J. Chem. 41 (2017) 8568–8585; doi:10.1039/C6NJ03913H

data_7056456
_publ_section_title
;
 Design, synthesis and pharmacological studies of some new quinoline
 Schiff bases and 2,5-(disubstituted-[1,3,4])-oxadiazoles
;
_journal_issue                   16
_journal_name_full               'New J. Chem.'
_journal_page_first              8568
_journal_page_last               8585
_journal_paper_doi               10.1039/C6NJ03913H
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         'C23 H15 F2 N3 O2'
_chemical_formula_sum            'C23 H15 F2 N3 O2'
_chemical_formula_weight         403.38
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-03-17
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-03-17 deposited with the CCDC.
2017-06-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.178(7)
_cell_length_b                   9.598(5)
_cell_length_c                   28.580(16)
_cell_volume                     3615(3)
_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    'ShelXS-1997 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rigaku Saturn70 diffractometer'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_av_unetI/netI     0.0902
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            9388
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.352
_diffrn_reflns_theta_min         3.092
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_type   numerical
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.121
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.184
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3267
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.1263
_refine_ls_R_factor_gt           0.0844
_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^)+(0.0164P)^2^+3.1793P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1225
_refine_ls_wR_factor_ref         0.1441
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2183
_reflns_number_total             3267
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6nj03913h2.cif
_cod_data_source_block           shelxl
_cod_database_code               7056456
_shelx_estimated_absorpt_t_max   0.987
_shelx_estimated_absorpt_t_min   0.948
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2A), C2(H2B), C3(H3), C4(H4), C5(H5), C8(H8), C11(H11), C13(H13),
 C15(H15), C17(H17), C19(H19), C20(H20), C22(H22), C23(H23)
2.b Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_shelx_res_checksum              95830
_shelx_shelxl_version_number     2014/7
_olex2_submission_original_sample_id SSB18
_olex2_submission_special_instructions 'No special instructions were received'