Scaffolding-induced property modulation of chemical space.
Li, Jingyao; Di Lorenzo, Vincenzo; Patil, Pravin; Ruiz Moreno, Angel J.; Kurpiewska, Katarzyna; Kalinowska-Tłuścik, Justyna; Velasco-Velázquez, Marco A; Dömling, Alexander; ACS combinatorial science  (2020) –; doi:10.1021/acscombsci.0c00072

data_4517742
_publ_section_title
;
 Scaffolding-induced property modulation of chemical space.
;
_journal_name_full               'ACS combinatorial science'
_journal_paper_doi               10.1021/acscombsci.0c00072
_journal_year                    2020
_chemical_formula_sum            'C24 H21 N5 O2'
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_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
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_cell_angle_beta                 97.291(2)
_cell_angle_gamma                98.132(2)
_cell_formula_units_Z            6
_cell_length_a                   6.37500(10)
_cell_length_b                   20.0436(7)
_cell_length_c                   24.6570(9)
_cell_measurement_temperature    130(2)
_cell_volume                     3027.57(17)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.916
_diffrn_measured_fraction_theta_max 0.901
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0654
_diffrn_reflns_Laue_measured_fraction_full 0.916
_diffrn_reflns_Laue_measured_fraction_max 0.901
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            18056
_diffrn_reflns_point_group_measured_fraction_full 0.916
_diffrn_reflns_point_group_measured_fraction_max 0.901
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.960
_diffrn_reflns_theta_min         3.212
_exptl_absorpt_coefficient_mu    0.722
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       0.0011(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     839
_refine_ls_number_reflns         10872
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0667
_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^)+(0.1385P)^2^+0.9618P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1974
_refine_ls_wR_factor_ref         0.2440
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8270
_reflns_number_total             10872
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            co0c00072_si_007.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        3027.57(16)
_cod_database_code               4517742
_shelx_estimated_absorpt_t_min   0.812
_shelx_estimated_absorpt_t_max   0.979
_shelxl_version_number           2014/6
_shelx_res_checksum              61307
_shelx_hkl_checksum              24854