Divergent synthesis of polycyclic (aza)fluorenes <i>via</i> condition-controlled tandem reaction of <i>ortho</i>-hydroxyphenyl-substituted indene-dienes.
Zhang, Yin-Fu; Zhang, Shuqi; Zhao, Yan; Xu, Jiying; Wang, Xiao-Qing; Han, Qiu-Xia; Zhang, Chuan-Bao; Zhao, Lili; Fu, Ji-Ya; Chemical communications (Cambridge, England)  (2025) –; doi:10.1039/d5cc05813a

data_7135235
_publ_section_title
;
 Divergent synthesis of polycyclic (aza)fluorenes <i>via</i>
 condition-controlled tandem reaction of
 <i>ortho</i>-hydroxyphenyl-substituted indene-dienes.
;
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_paper_doi               10.1039/d5cc05813a
_journal_year                    2025
_chemical_formula_moiety         'C38 H26 N4 O2,C2 H6 O'
_chemical_formula_sum            'C40 H32 N4 O3'
_chemical_formula_weight         616.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2024-12-09 deposited with the CCDC.	2025-11-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.9180(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1304(4)
_cell_length_b                   10.3755(4)
_cell_length_c                   25.2295(9)
_cell_measurement_reflns_used    9956
_cell_measurement_temperature    150.(2)
_cell_measurement_theta_max      68.2481
_cell_measurement_theta_min      3.7385
_cell_volume                     3094.99(19)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker Instrument Service vV6.2.15'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 882)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON II'
_diffrn_radiation_monochromator  'Helixos MX multilayer Optic'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1189
_diffrn_reflns_av_unetI/netI     0.0808
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            27808
_diffrn_reflns_theta_full        68.28
_diffrn_reflns_theta_max         68.28
_diffrn_reflns_theta_min         3.60
_diffrn_source                   'Ius Diamond'
_diffrn_source_type              Microfocus
_exptl_absorpt_coefficient_mu    0.675
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.762
_refine_diff_density_min         -0.582
_refine_ls_extinction_coef       0.0055(7)
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         5666
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_gt           0.0824
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1439P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1902
_refine_ls_wR_factor_ref         0.2110
_reflns_number_gt                4328
_reflns_number_total             5666
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc05813a2.cif
_cod_data_source_block           hd_fjy43
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_database_code               7135235
_shelx_res_checksum              96834