Sustainable preparation of photoactive indole-fused tetracyclic molecules: a new class of organophotocatalysts
Bae, Jaehan; Iqbal, Naeem; Hwang, Ho Seong; Cho, Eun Jin; Green Chemistry 24 (2022) 3985–3992; doi:10.1039/D2GC00542E

data_7244879
_publ_section_title
;
 Sustainable preparation of photoactive indole-fused tetracyclic
 molecules: a new class of organophotocatalysts
;
_journal_issue                   10
_journal_name_full               'Green Chemistry'
_journal_page_first              3985
_journal_page_last               3992
_journal_paper_doi               10.1039/D2GC00542E
_journal_volume                  24
_journal_year                    2022
_chemical_formula_sum            'C23 H15 N O'
_chemical_formula_weight         321.36
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2021-01-07 deposited with the CCDC.	2022-04-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.15(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.60(2)
_cell_length_b                   14.98(5)
_cell_length_c                   9.85(4)
_cell_measurement_temperature    273(2)
_cell_volume                     798(5)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.891
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_unetI/netI     0.1107
_diffrn_reflns_Laue_measured_fraction_full 0.940
_diffrn_reflns_Laue_measured_fraction_max 0.891
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3464
_diffrn_reflns_point_group_measured_fraction_full 0.779
_diffrn_reflns_point_group_measured_fraction_max 0.710
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.398
_diffrn_reflns_theta_min         4.611
_exptl_absorpt_coefficient_mu    0.082
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_F_000             336
_refine_diff_density_max         0.150
_refine_diff_density_min         -0.179
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details
;
 Flack x determined using 455 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -1.8(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2845
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.1539
_refine_ls_R_factor_gt           0.0707
_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^)+(0.1023P)^2^+1.1479P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2264
_refine_ls_wR_factor_ref         0.2623
_reflns_Friedel_coverage         0.536
_reflns_Friedel_fraction_full    0.605
_reflns_Friedel_fraction_max     0.515
_reflns_number_gt                1399
_reflns_number_total             2845
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2gc00542e2.cif
_cod_data_source_block           200331BJHF_0m
_cod_depositor_comments          'Adding full bibliography for 7244879.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7244879
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              22497