Phenotype-directed discovery of diverse, biologically-relevant molecular scaffolds.
Griggs, Samuel D.; Piticari, Amalia-Sofia; Liver, Samuel; Arter, Chris; Sievers, Sonja; Marsden, Stephen P.; Nelson, Adam; Chemical communications (Cambridge, England) 61 (2025) 3528–3531; doi:10.1039/d4cc06605g

data_7134234
_publ_section_title
;
 Phenotype-directed discovery of diverse, biologically-relevant molecular
 scaffolds.
;
_journal_issue                   17
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3528
_journal_page_last               3531
_journal_paper_doi               10.1039/d4cc06605g
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C23 H23 N O5 S'
_chemical_formula_sum            'C23 H23 N O5 S'
_chemical_formula_weight         425.48
_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     dual
_audit_creation_date             2023-03-09
_audit_creation_method
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_audit_update_record
;
2024-12-16 deposited with the CCDC.	2025-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                98.202(5)
_cell_angle_beta                 100.953(5)
_cell_angle_gamma                94.096(4)
_cell_formula_units_Z            2
_cell_length_a                   9.5157(5)
_cell_length_b                   9.7021(5)
_cell_length_c                   11.1463(7)
_cell_measurement_reflns_used    3820
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      72.4630
_cell_measurement_theta_min      4.0010
_cell_volume                     994.82(10)
_computing_cell_refinement       'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3095
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.920
_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    -48.00  -7.00   1.00    3.00    --  -38.50  35.00  17.00   41
  2  \w    -87.00 -52.00   1.00    3.00    --  -38.50 -35.00-139.00   35
  3  \w     -9.00  16.00   1.00    3.00    --   40.96 -35.00-139.00   25
  4  \w     67.00 105.00   1.00    3.00    --   40.96  35.00  17.00   38
  5  \w     84.00 109.00   1.00   12.00    --  103.10 -35.00-139.00   25
  6  \w     84.00 173.00   1.00   12.00    --  103.10  35.00  17.00   89
  7  \w    -63.00 -28.00   1.00    3.00    --  -38.50  63.00 145.20   35
  8  \w    -62.00  30.00   1.00    3.00    --  -38.50  57.00  30.00   92
  9  \w    -25.00  66.00   1.00    3.00    --   40.96 -57.00-150.00   91
 10  \w    -11.00  67.00   1.00    3.00    --   40.96 -65.00  90.00   78
 11  \w     31.00  58.00   1.00    3.00    --   40.96 -65.00-178.59   27
 12  \w     17.00  58.00   1.00    3.00    --   40.96  57.00  90.00   41
 13  \w    111.00 138.00   1.00   12.00    --  103.10  30.00-150.00   27
 14  \w     83.00 108.00   1.00   12.00    --  103.10  30.00-150.00   25
 15  \w     33.00  70.00   1.00   12.00    --  103.10 -30.00  30.00   37
 16  \w     72.00 100.00   1.00   12.00    --  103.10 -64.00 -99.54   28
 17  \w     72.00 121.00   1.00   12.00    --  103.10 -65.00 137.22   49
 18  \w     35.00 129.00   1.00   12.00    --  103.10 -65.00 173.07   94
 19  \w     67.00  95.00   1.00   12.00    --  103.10 -61.00   0.00   28
 20  \w     94.00 173.00   1.00   12.00    --  103.10  45.00 -60.00   79
 21  \w     83.00 134.00   1.00   12.00    --  103.10  45.00  60.00   51
 22  \w     62.00  92.00   1.00   12.00    --  103.10 -64.00-117.99   30
 23  \w     41.00 108.00   1.00   12.00    --  103.10 -65.00  81.17   67
 24  \w     82.00 173.00   1.00   12.00    --  103.10  45.00 -90.00   91
 25  \w     93.00 121.00   1.00   12.00    --  103.10 -30.00  30.00   28
 26  \w     60.00 112.00   1.00   12.00    --  103.10 -65.00 -59.91   52
 27  \w     62.00  95.00   1.00   12.00    --  103.10 -65.00  43.42   33
;
_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      -0.0770638000
_diffrn_orient_matrix_UB_12      0.1309427000
_diffrn_orient_matrix_UB_13      0.0307198000
_diffrn_orient_matrix_UB_21      0.1058643000
_diffrn_orient_matrix_UB_22      0.0874044000
_diffrn_orient_matrix_UB_23      -0.0551262000
_diffrn_orient_matrix_UB_31      -0.1016318000
_diffrn_orient_matrix_UB_32      -0.0349134000
_diffrn_orient_matrix_UB_33      -0.1278803000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_Laue_measured_fraction_full 0.952
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7567
_diffrn_reflns_point_group_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.945
_diffrn_reflns_theta_min         4.092
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.758
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.873
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.81a (Rigaku Oxford Diffraction, 2023)
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    1.420
_exptl_crystal_description       irregular
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         3645
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0408
_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^)+(0.0582P)^2^+0.2903P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1086
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3016
_reflns_number_total             3645
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc06605g2.cif
_cod_data_source_block           sg_7_59
_cod_depositor_comments
'Adding full bibliography for 7134234--7134236.cif.'
_cod_database_code               7134234
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         C23H23NO5S
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C3(H3), C12(H12), C13(H13)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C15(H15A,H15B)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C18(H18), C19(H19), C21(H21), C22(H22)
2.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C23(H23A,H23B,H23C)
;
_shelx_res_checksum              42578
_shelx_hkl_checksum              98499
_olex2_date_sample_data_collection 2023-03-08
_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 1.303
_oxdiff_exptl_absorpt_empirical_full_min 0.805