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_7134236
_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             2023-03-06
_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                66.075(7)
_cell_angle_beta                 69.398(7)
_cell_angle_gamma                75.945(7)
_cell_formula_units_Z            2
_cell_length_a                   9.5020(7)
_cell_length_b                   10.1598(8)
_cell_length_c                   12.2054(9)
_cell_measurement_reflns_used    4650
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      72.4300
_cell_measurement_theta_min      4.1210
_cell_volume                     1001.24(15)
_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 0.962
_diffrn_measured_fraction_theta_max 0.937
_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   -107.00 -12.00   1.00    1.00    --  -38.50 -64.00 174.35   95
  2  \w     16.00 111.00   1.00    1.00    --   42.46  62.00 122.82   95
  3  \w     22.00 114.00   1.00    1.00    --   42.46  37.00 -90.00   92
  4  \w    -26.00  68.00   1.00    1.00    --   42.46 -57.00 150.00   94
  5  \w    -26.00  69.00   1.00    1.00    --   42.46 -63.00 -55.53   95
  6  \w     15.00 111.00   1.00    1.00    --   42.46  65.00  88.07   96
  7  \w     35.00 130.00   1.00    1.00    --  103.10 -63.00-168.61   95
  8  \w     34.00 130.00   1.00    1.00    --  103.10 -65.00-144.70   96
  9  \w     34.00 130.00   1.00    1.00    --  103.10 -65.00 120.08   96
 10  \w     25.00 143.00   1.00    1.00    --  103.10 -15.00  30.00  118
 11  \w     81.00 173.00   1.00    1.00    --  103.10  45.00-150.00   92
 12  \w     34.00 130.00   1.00    1.00    --  103.10 -64.00-118.44   96
 13  \w     34.00 130.00   1.00    1.00    --  103.10 -65.00  72.09   96
 14  \w     34.00 130.00   1.00    1.00    --  103.10 -64.00  28.95   96
 15  \w     66.00  93.00   1.00    1.00    --  103.10 -65.00  61.46   27
 16  \w     83.00 175.00   1.00    1.00    --  103.10  30.00  30.00   92
 17  \w     30.00 121.00   1.00    1.00    --  103.10 -30.00-150.00   91
 18  \w     50.00 121.00   1.00    1.00    --  103.10 -64.00 -73.22   71
 19  \w     60.00  88.00   1.00    1.00    --  103.10 -64.00  -7.92   28
;
_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      -0.0312069000
_diffrn_orient_matrix_UB_12      0.0147085000
_diffrn_orient_matrix_UB_13      -0.1203062000
_diffrn_orient_matrix_UB_21      -0.0908573000
_diffrn_orient_matrix_UB_22      0.1494989000
_diffrn_orient_matrix_UB_23      -0.0062944000
_diffrn_orient_matrix_UB_31      0.1455638000
_diffrn_orient_matrix_UB_32      0.0730387000
_diffrn_orient_matrix_UB_33      -0.0790546000
_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  0.0379
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10649
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.911
_diffrn_reflns_theta_min         4.135
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.747
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.674
_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    1.411
_exptl_crystal_description       irregular
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         3746
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0648P)^2^+0.4886P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1155
_refine_ls_wR_factor_ref         0.1265
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3101
_reflns_number_total             3746
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc06605g2.cif
_cod_data_source_block           sg_7_60
_cod_depositor_comments
'Adding full bibliography for 7134234--7134236.cif.'
_cod_database_code               7134236
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         C23H23NO5S
_shelx_estimated_absorpt_t_max   0.873
_shelx_estimated_absorpt_t_min   0.756
_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), C4(H4), 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              50682
_shelx_hkl_checksum              65331
_olex2_date_sample_data_collection 2023-03-01
_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 1.472
_oxdiff_exptl_absorpt_empirical_full_min 0.803