Activity-directed expansion of a series of antibacterial agents.
Leggott, Abbie; Clarke, Justin E.; Chow, Shiao; Warriner, Stuart L.; O'Neill, Alex J; Nelson, Adam; Chemical communications (Cambridge, England) 56 (2020) 8047–8050; doi:10.1039/d0cc02361b

data_7126694
_publ_section_title
;
 Activity-directed expansion of a series of antibacterial agents.
;
_journal_issue                   58
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              8047
_journal_page_last               8050
_journal_paper_doi               10.1039/d0cc02361b
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C12 H12 I N3 O'
_chemical_formula_sum            'C12 H12 I N3 O'
_chemical_formula_weight         341.15
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2019-08-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-03-20 deposited with the CCDC.	2020-06-09 downloaded from the CCDC.
;
_cell_angle_alpha                73.012(7)
_cell_angle_beta                 84.892(7)
_cell_angle_gamma                78.774(8)
_cell_formula_units_Z            2
_cell_length_a                   4.1678(4)
_cell_length_b                   10.6544(9)
_cell_length_c                   14.6694(12)
_cell_measurement_reflns_used    2802
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      73.1020
_cell_measurement_theta_min      6.2990
_cell_volume                     610.70(10)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3095
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -56.00 -22.00   1.00    1.00    --  -38.50 -64.00 -75.48   34
  2  \w    -63.00 -34.00   1.00    1.00    --  -38.50  57.00 -60.00   29
  3  \w   -101.00  -8.00   1.00    1.00    --  -38.50 -19.00   0.00   93
  4  \w    -45.00 -14.00   1.00    1.00    --  -38.50  38.00-180.00   31
  5  \w    -44.00 -14.00   1.00    1.00    --  -38.50 -57.00 -60.00   30
  6  \w     17.00  48.00   1.00    1.00    --   42.96  65.00-136.02   31
  7  \w     17.00  87.00   1.00    1.00    --   42.96  64.00 141.10   70
  8  \w     19.00  62.00   1.00    1.00    --   42.96  65.00 -55.66   43
  9  \w     53.00  80.00   1.00    1.00    --  103.73 -61.00 -60.00   27
 10  \w     84.00 114.00   1.00    1.00    --  103.73  30.00 120.00   30
 11  \w     83.00 150.00   1.00    1.00    --  103.73  30.00 -60.00   67
 12  \w    146.00 175.00   1.00    1.00    --  103.73  30.00 120.00   29
 13  \w     71.00  98.00   1.00    1.00    --  103.73 -65.00  63.27   27
 14  \w     62.00 108.00   1.00    1.00    --  103.73 -64.00 153.08   46
 15  \w     30.00 124.00   1.00    1.00    --  103.73 -30.00 120.00   94
 16  \w     96.00 122.00   1.00    1.00    --  103.73  45.00 150.00   26
 17  \w     31.00 124.00   1.00    1.00    --  103.73 -30.00 -60.00   93
 18  \w     39.00 110.00   1.00    1.00    --  103.73 -65.00  81.42   71
 19  \w     59.00 116.00   1.00    1.00    --  103.73 -65.00-134.73   57
 20  \w     47.00  98.00   1.00    1.00    --  103.73 -65.00   0.31   51
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1071055000
_diffrn_orient_matrix_UB_12      -0.1508975000
_diffrn_orient_matrix_UB_13      0.0451438000
_diffrn_orient_matrix_UB_21      0.0558305000
_diffrn_orient_matrix_UB_22      -0.0209723000
_diffrn_orient_matrix_UB_23      -0.1001539000
_diffrn_orient_matrix_UB_31      0.3572031000
_diffrn_orient_matrix_UB_32      0.0197977000
_diffrn_orient_matrix_UB_33      -0.0018568000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.929
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3920
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.929
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.301
_diffrn_reflns_theta_min         4.409
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    20.504
_exptl_absorpt_correction_T_max  0.467
_exptl_absorpt_correction_T_min  0.153
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.855
_exptl_crystal_description       needle
_exptl_crystal_F_000             332
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.313
_refine_diff_density_min         -1.169
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         2275
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0329
_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^)+(0.0562P)^2^+0.5264P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.0880
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2200
_reflns_number_total             2275
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc02361b2.cif
_cod_data_source_block           al153
_cod_depositor_comments          'Adding full bibliography for 7126694.cif.'
_cod_database_code               7126694
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C24  H24  I2  N6  O2  '
_shelx_estimated_absorpt_t_max   0.328
_shelx_estimated_absorpt_t_min   0.093
_reflns_odcompleteness_completeness 97.42
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12)
;
_olex2_date_sample_data_collection 2019-08-23
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.216
_oxdiff_exptl_absorpt_empirical_full_min 0.541