Direct synthesis of C3-alkynyl pyrroloindolines from tryptamines <i>via</i> a visible-light-induced radical cascade reaction.
Ren, LinLin; Wang, Yonggong; Huo, Yanman; Tong, Xiaogang; Xia, Chengfeng; Chemical communications (Cambridge, England)  (2022) –; doi:10.1039/d2cc05905c

data_7131053
_publ_section_title
;
 Direct synthesis of C3-alkynyl pyrroloindolines from tryptamines
 <i>via</i> a visible-light-induced radical cascade reaction.
;
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_paper_doi               10.1039/d2cc05905c
_journal_year                    2022
_chemical_formula_moiety         'C24 H22 F4 N2 O4 S'
_chemical_formula_sum            'C24 H22 F4 N2 O4 S'
_chemical_formula_weight         510.49
_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
_audit_update_record
;
2022-07-05 deposited with the CCDC.	2022-11-23 downloaded from the CCDC.
;
_cell_angle_alpha                76.1900(10)
_cell_angle_beta                 83.8180(10)
_cell_angle_gamma                75.0440(10)
_cell_formula_units_Z            4
_cell_length_a                   10.1699(3)
_cell_length_b                   10.9182(3)
_cell_length_c                   22.3255(7)
_cell_measurement_reflns_used    9825
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      72.3662
_cell_measurement_theta_min      4.3329
_cell_volume                     2322.94(12)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker Instrument Service vV6.2.9'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0325
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            42065
_diffrn_reflns_theta_full        72.36
_diffrn_reflns_theta_max         72.36
_diffrn_reflns_theta_min         2.04
_diffrn_source                   'Ius Diamond'
_diffrn_source_type              Microfocus
_exptl_absorpt_coefficient_mu    1.842
_exptl_absorpt_correction_T_max  0.66
_exptl_absorpt_correction_T_min  0.37
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            'translucent light colourless'
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1056
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetate/petroleum ether'
_exptl_crystal_size_max          0.540
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.250
_refine_diff_density_max         1.255
_refine_diff_density_min         -1.188
_refine_ls_extinction_coef       0.0280(11)
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.492
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     638
_refine_ls_number_reflns         9080
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.492
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0503
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1467
_refine_ls_wR_factor_ref         0.1632
_reflns_number_gt                8872
_reflns_number_total             9080
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc05905c2.cif
_cod_data_source_block           xtr95
_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 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7131053
_shelx_res_checksum              10059
_shelx_hkl_checksum              84411