Formation and reactions of azepino[4,5-b]indoles: an unprecedented ozone reaction in the formation of novel benzo[c]naphthyridinones.
Stewart, Scott G.; Ghisalberti, Emilio L.; Skelton, Brian W.; Heath, Charles H.; Organic & biomolecular chemistry 8 (2010) 3563–3570; doi:10.1039/c003742g

data_7153365
_publ_section_title
;
 Formation and reactions of azepino[4,5-b]indoles: an unprecedented ozone
 reaction in the formation of novel benzo[c]naphthyridinones.
;
_journal_issue                   15
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              3563
_journal_page_last               3570
_journal_paper_doi               10.1039/c003742g
_journal_volume                  8
_journal_year                    2010
_chemical_formula_moiety         'C16 H13 F3 N2 O3'
_chemical_formula_sum            'C16 H13 F3 N2 O3'
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_cell_angle_alpha                72.423(5)
_cell_angle_beta                 80.473(5)
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_cell_length_c                   11.8596(6)
_cell_measurement_reflns_used    4486
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.7631
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_computing_cell_refinement
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CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_data_collection
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CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_data_reduction
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CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_molecular_graphics    'OrtepII (Johnson, C. K. (1976)'
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_diffrn_measurement_device_type  'Oxford Diffraction Gemini, Ruby'
_diffrn_measurement_method       '\w scans'
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_diffrn_orient_matrix_UB_32      -0.005635459
_diffrn_orient_matrix_UB_33      0.0024715915
_diffrn_radiation_monochromator  graphite
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_exptl_absorpt_coefficient_mu    0.136
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.83836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.507
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         5697
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0667P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1197
_reflns_number_gt                3855
_reflns_number_total             5697
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c003742g.txt
_cod_data_source_block           ch3964
_cod_original_cell_volume        711.42(7)
_cod_original_sg_symbol_Hall     -P_1
_cod_database_code               7153365