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_7134235
_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         'C25 H25 N O5'
_chemical_formula_sum            'C25 H25 N O5'
_chemical_formula_weight         419.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-10-11
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-12-16 deposited with the CCDC.	2025-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.601(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.8060(4)
_cell_length_b                   8.8682(3)
_cell_length_c                   18.6122(5)
_cell_measurement_reflns_used    4161
_cell_measurement_temperature    120.01(18)
_cell_measurement_theta_max      72.7230
_cell_measurement_theta_min      5.0460
_cell_volume                     2159.74(12)
_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      120.01(18)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3095
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.971
_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    -89.00 -56.00   1.00   15.00    --  -38.50 142.00 -46.00   33
  2  \w    -89.00 -35.00   1.00   15.00    --  -38.50 128.00 142.00   54
  3  \w     56.00  81.00   1.00   60.00    --  103.10-142.00-103.00   25
  4  \w     51.00  76.00   1.00   60.00    --  103.10-128.00  67.00   25
  5  \w     98.00 171.00   1.00   60.00    --  103.10 128.00 142.00   73
  6  \w     89.00 163.00   1.00   60.00    --  103.10 142.00 -46.00   74
  7  \w    -54.00  -7.00   1.00   15.00    --  -38.50 125.00 -60.00   47
  8  \w   -110.00 -18.00   1.00   15.00    --  -38.50 -37.00-150.00   92
  9  \w     19.00 108.00   1.00   15.00    --   42.71  57.00  60.00   89
 10  \w     75.00 102.00   1.00   60.00    --  103.10-125.00 120.00   27
 11  \w     83.00 176.00   1.00   60.00    --  103.10  30.00 -30.00   93
 12  \w    105.00 173.00   1.00   60.00    --  103.10  77.00-120.00   68
 13  \w     27.00 107.00   1.00   60.00    --  103.10 -94.00-120.00   80
 14  \w     43.00 118.00   1.00   60.00    --  103.10 -45.00-120.00   75
 15  \w     87.00 112.00   1.00   60.00    --  103.10-125.00-180.00   25
 16  \w     78.00 107.00   1.00   60.00    --  103.10 -94.00  30.00   29
 17  \w    139.00 174.00   1.00   60.00    --  103.10  77.00  30.00   35
;
_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      -0.0410046000
_diffrn_orient_matrix_UB_12      -0.0433018000
_diffrn_orient_matrix_UB_13      0.0650898000
_diffrn_orient_matrix_UB_21      -0.0175964000
_diffrn_orient_matrix_UB_22      0.1677812000
_diffrn_orient_matrix_UB_23      0.0131669000
_diffrn_orient_matrix_UB_31      -0.1089867000
_diffrn_orient_matrix_UB_32      -0.0107881000
_diffrn_orient_matrix_UB_33      -0.0567960000
_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  0.0459
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12193
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.052
_diffrn_reflns_theta_min         3.378
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.733
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.774
_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    1.290
_exptl_crystal_description       plate
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         4192
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0501
_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^)+(0.0569P)^2^+0.8777P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1183
_refine_ls_wR_factor_ref         0.1295
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3255
_reflns_number_total             4192
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc06605g2.cif
_cod_data_source_block           sg_8_94
_cod_depositor_comments
'Adding full bibliography for 7134234--7134236.cif.'
_cod_database_code               7134235
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         C25H25NO5
_shelx_estimated_absorpt_t_max   0.971
_shelx_estimated_absorpt_t_min   0.886
_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:
 C10(H10), C11(H11)
2.b Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C13(H13), C14(H14), C15(H15), C16(H16)
2.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C25(H25A,H25B,
 H25C)
;
_shelx_res_checksum              45665
_shelx_hkl_checksum              22513
_olex2_date_sample_data_collection 2023-10-10
_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 1.721
_oxdiff_exptl_absorpt_empirical_full_min 0.640