Design and synthesis of a novel coumarin-based framework as a potential chemomarker of a neurotoxic insecticide, azamethiphos
Bhasin, Aman K. K.; Raj, Pushap; Chauhan, Pooja; Mandal, Sanjay K.; Chaudhary, Savita; Singh, Narinder; Kaur, Navneet; New Journal of Chemistry 44 (2020) 3341–3349; doi:10.1039/C9NJ04805G

data_7059308
_publ_section_title
;
 Design and synthesis of a novel coumarin-based framework as a potential
 chemomarker of a neurotoxic insecticide, azamethiphos
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3341
_journal_page_last               3349
_journal_paper_doi               10.1039/C9NJ04805G
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C16 H13 N O3 S'
_chemical_formula_sum            'C16 H13 N O3 S'
_chemical_formula_weight         299.33
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2016-04-18 deposited with the CCDC.	2020-02-07 downloaded from the CCDC.
;
_cell_angle_alpha                70.671(10)
_cell_angle_beta                 71.668(11)
_cell_angle_gamma                78.323(11)
_cell_formula_units_Z            2
_cell_length_a                   7.518(7)
_cell_length_b                   9.118(9)
_cell_length_c                   11.293(11)
_cell_measurement_reflns_used    4699
_cell_measurement_temperature    296.(2)
_cell_measurement_theta_max      25.1523
_cell_measurement_theta_min      2.3816
_cell_volume                     689.2(12)
_computing_cell_refinement       'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_data_collection       'APEX2 (Bruker)'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_molecular_graphics    'SHELXTL (Bruker AXS)'
_computing_publication_material  'SHELXTL (Bruker AXS)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0180
_diffrn_reflns_av_sigmaI/netI    0.0168
_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            8677
_diffrn_reflns_theta_full        25.16
_diffrn_reflns_theta_max         25.16
_diffrn_reflns_theta_min         1.98
_diffrn_source                   'sealed tube'
_diffrn_source_type              'fine focus'
_exptl_absorpt_coefficient_mu    0.244
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.652
_refine_diff_density_min         -0.494
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2461
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0917P)^2^+0.2923P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1408
_refine_ls_wR_factor_ref         0.1461
_reflns_number_gt                2186
_reflns_number_total             2461
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9nj04805g2.cif
_cod_data_source_block           I
_cod_depositor_comments
;Adding full bibliography for 7059308.cif.

 Adding full bibliography for 7059308.cif.
;
_cod_original_cell_volume        689.2(11)
_cod_database_code               7059308