Synthesis of Intricate Fused N-Heterocycles via Ring-Rearrangement Metathesis.
Kotha, Sambasivarao; Gunta, Rama; The Journal of organic chemistry 82 (2017) 8527–8535; doi:10.1021/acs.joc.7b01299

data_4032721
_publ_section_title
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 Synthesis of Intricate Fused N-Heterocycles via Ring-Rearrangement
 Metathesis.
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_journal_issue                   16
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              8527
_journal_page_last               8535
_journal_paper_doi               10.1021/acs.joc.7b01299
_journal_volume                  82
_journal_year                    2017
_chemical_formula_moiety         'C17 H17 N O'
_chemical_formula_sum            'C17 H17 N O'
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_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_cell_measurement_theta_max      29.10
_cell_measurement_theta_min      3.00
_cell_volume                     1316.23(10)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b28'
_computing_data_collection       'CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
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_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
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_diffrn_reflns_limit_l_min       -16
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_exptl_absorpt_correction_T_max  0.9868
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_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
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_exptl_crystal_size_max          0.750
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_refine_ls_extinction_method     none
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_refine_ls_number_parameters     343
_refine_ls_number_reflns         4619
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0781
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_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^)+(0.0565P)^2^+0.4293P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1226
_refine_ls_wR_factor_ref         0.1409
_reflns_number_gt                3407
_reflns_number_total             4619
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo7b01299_si_002.cif
_cod_data_source_block           rg-349
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
/home/data/users/saulius/crontab/automatic-downloads/current/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 
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_cod_database_code               4032721