Structural characterization of naphthalene sulfonamides and a sulfonate ester and their in vitro efficacy against Leishmania tarentolae promastigotes
Li, Edward W.; Katinas, Jade; Jones, Marjorie A.; Hamaker, Christopher G.; New Journal of Chemistry 45 (2021) 4791–4801; doi:10.1039/D0NJ06320G

data_7060379
_publ_section_title
;
 Structural characterization of naphthalene sulfonamides and a sulfonate
 ester and their in vitro efficacy against Leishmania tarentolae
 promastigotes
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4791
_journal_page_last               4801
_journal_paper_doi               10.1039/D0NJ06320G
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C16 H12 Cl N O2 S'
_chemical_formula_sum            'C16 H12 Cl N O2 S'
_chemical_formula_weight         317.78
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_update_record
;
2019-05-21 deposited with the CCDC.	2021-02-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.508(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.923(2)
_cell_length_b                   9.1409(8)
_cell_length_c                   17.8901(14)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      13.14
_cell_measurement_theta_min      7.23
_cell_measurement_wavelength     0.71073
_cell_volume                     1446.7(4)
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 882)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      297(2)
_diffrn_detector                 'scintillation LiI'
_diffrn_detector_dtime           1.195
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled omega/2theta scans'
_diffrn_orient_matrix_type
;
  x-axis points to radiation source
  the matrix is specified in reciprocal space
;
_diffrn_orient_matrix_UB_11      0.04957
_diffrn_orient_matrix_UB_12      -0.088154
_diffrn_orient_matrix_UB_13      -0.018992
_diffrn_orient_matrix_UB_21      -0.057232
_diffrn_orient_matrix_UB_22      0.015781
_diffrn_orient_matrix_UB_23      -0.05126
_diffrn_orient_matrix_UB_31      0.083937
_diffrn_orient_matrix_UB_32      0.062839
_diffrn_orient_matrix_UB_33      -0.013806
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0095
_diffrn_reflns_av_unetI/netI     0.0144
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            3522
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.30
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_decay_%        -3
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.411
_exptl_absorpt_correction_T_max  0.8311
_exptl_absorpt_correction_T_min  0.8136
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351
        Number of psi-scan sets used was   3
        Theta correction was applied.
        Averaged transmission function was used.
        No Fourier smoothing was applied.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.51
_exptl_crystal_size_min          0.45
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.332
_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     194
_refine_ls_number_reflns         3317
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0343
_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^)+(0.0534P)^2^+0.3885P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.1034
_reflns_number_gt                2683
_reflns_number_total             3317
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj06320g4.cif
_cod_data_source_block           Compound_B
_cod_depositor_comments
'Adding full bibliography for 7060378--7060380.cif.'
_cod_database_code               7060379
_shelx_res_checksum              88287
_shelx_hkl_checksum              16765