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_7060380
_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         'C18 H14 O5 S'
_chemical_formula_sum            'C18 H14 O5 S'
_chemical_formula_weight         342.35
_chemical_name_common
'CGH7-05A  1-naphthyl-SO3-C6H3(2-Me)(4-COOH) CH7-04 from Acetone/Hexanes'
_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
_audit_update_record
;
2019-05-21 deposited with the CCDC.	2021-02-10 downloaded from the CCDC.
;
_cell_angle_alpha                93.616(4)
_cell_angle_beta                 92.555(4)
_cell_angle_gamma                103.286(4)
_cell_formula_units_Z            2
_cell_length_a                   7.9204(5)
_cell_length_b                   8.7629(6)
_cell_length_c                   11.5108(7)
_cell_measurement_reflns_used    4899
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      27.8887
_cell_measurement_theta_min      2.3950
_cell_volume                     774.55(9)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker Instrument Service v2016.11.0.2'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 882)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'XS, VERSION 2013/1'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15929
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.235
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'cut block'
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.275
_exptl_crystal_size_mid          0.159
_exptl_crystal_size_min          0.089
_refine_diff_density_max         0.698
_refine_diff_density_min         -0.382
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         3695
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0378
_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^)+(0.0466P)^2^+0.4570P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.1028
_reflns_number_gt                3110
_reflns_number_total             3695
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj06320g4.cif
_cod_data_source_block           Compound_C
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7060378--7060380.cif.
;
_cod_database_code               7060380
_shelx_res_checksum              78525
_shelx_hkl_checksum              7693