Lewis Acid-Catalyzed [3+3] Annulation of Donor-Acceptor Cyclopropanes and Indonyl Alcohols: One Step Synthesis of Substituted Carbazoles with Promising Photophysical Properties.
Varshnaya, Rohit Kumar; Banerjee, Prabal; The Journal of organic chemistry 84 (2019) 1614–1623; doi:10.1021/acs.joc.8b02733

data_4037552
_publ_section_title
;
 Lewis Acid-Catalyzed [3+3] Annulation of Donor-Acceptor Cyclopropanes and
 Indonyl Alcohols: One Step Synthesis of Substituted Carbazoles with
 Promising Photophysical Properties.
;
_journal_issue                   3
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              1614
_journal_page_last               1623
_journal_paper_doi               10.1021/acs.joc.8b02733
_journal_volume                  84
_journal_year                    2019
_chemical_formula_sum            'C29 H27 N O5'
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_cell_angle_beta                 100.857(2)
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_cell_measurement_reflns_used    7061
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.3
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_computing_cell_refinement       'APEX2 (Bruker, 2014.3);SAINT (Bruker, 2014)'
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
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_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Bruker D8 Venture PHOTON 100 CMOS diffractometer'
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_source                   'fine-focus sealed tube'
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_exptl_absorpt_correction_type   empirical
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_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_meas      1.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
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_refine_ls_R_factor_all          0.1553
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0505P)^2^+3.3401P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1491
_refine_ls_wR_factor_ref         0.1751
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7061
_reflns_number_total             12215
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo8b02733_si_002.cif
_cod_data_source_block           3aa
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Empirical' was
changed to 'empirical' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/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 6909 2019-04-08 15:41:33Z antanas 

2020-07-21
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C58 H54 N2 O10'
_cod_original_formula_units_Z    4
_cod_original_formula_weight     939.03
_cod_database_code               4037552
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              75979
_shelx_hkl_checksum              51663