Syntheses of Tetrahydrobenzoazepinoindoles and Dihydrobenzodiazepinoindoles via Ring-Opening Cyclization of Activated Aziridines with 2-(2-Bromophenyl)-1H-indoles.
Pradhan, Sajan; Shahi, Chandan Kumar; Bhattacharyya, Aditya; Chauhan, Navya; Ghorai, Manas K.; Organic letters 19 (2017) 3438–3441; doi:10.1021/acs.orglett.7b01397

data_1546314
_publ_section_title
;
 Syntheses of Tetrahydrobenzoazepinoindoles and
 Dihydrobenzodiazepinoindoles via Ring-Opening Cyclization of Activated
 Aziridines with 2-(2-Bromophenyl)-1H-indoles.
;
_journal_issue                   13
_journal_name_full               'Organic letters'
_journal_page_first              3438
_journal_page_last               3441
_journal_paper_doi               10.1021/acs.orglett.7b01397
_journal_volume                  19
_journal_year                    2017
_chemical_formula_sum            'C29 H24 N2 O2 S'
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_symmetry_space_group_name_Hall  '-P 2yn'
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_cell_length_b                   12.325(5)
_cell_length_c                   15.818(5)
_cell_measurement_reflns_used    3991
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.1
_cell_measurement_theta_min      2.1
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_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART APEX'
_computing_data_reduction        'Bruker SAINT PLUS'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97(Altomare, et. al. 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
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_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_h_min       -13
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_diffrn_reflns_limit_k_min       -14
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_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26768
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.175
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.966
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_meas      1.37
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
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_refine_diff_density_max         0.313
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_refine_ls_number_parameters     308
_refine_ls_number_reflns         3991
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_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0695P)^2^+0.4294P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1277
_reflns_number_gt                3085
_reflns_number_total             3991
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol7b01397_si_003.cif
_cod_data_source_block           30janc_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 1546314.cif.
;
_cod_original_sg_symbol_H-M      p21/n
_cod_database_code               1546314