Three-Component Coupling of Aromatic Aldehydes, 1-Morpholino-2-nitroalkenes, and 3-Aminoazoles via Boron Trifluoride Etherate Catalysis: Reaction Pathway and Features of the Formation of Intermediates.
Lyapustin, Daniil N.; Ulomsky, Evgeny N.; Zanakhov, Timur O.; Rusinov, Vladimir L.; The Journal of organic chemistry  (2019) –; doi:10.1021/acs.joc.9b02286

data_4036063
_publ_section_title
;
 Three-Component Coupling of Aromatic Aldehydes,
 1-Morpholino-2-nitroalkenes, and 3-Aminoazoles via Boron Trifluoride
 Etherate Catalysis: Reaction Pathway and Features of the Formation of
 Intermediates.
;
_journal_name_full               'The Journal of organic chemistry'
_journal_paper_doi               10.1021/acs.joc.9b02286
_journal_year                    2019
_chemical_formula_moiety         'C14 H15 N5 O2 S'
_chemical_formula_sum            'C14 H15 N5 O2 S'
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_computing_cell_refinement       'CrysAlisPro 1.171.39.38a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.38a (Rigaku OD, 2017)'
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.853
_diffrn_measurement_device_type  'Xcalibur 3'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
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_exptl_absorpt_correction_T_min  0.72762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.38a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            light_yellow
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
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_exptl_crystal_size_max          0.49
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_refine_ls_extinction_coef       0.004(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.001
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         4075
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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^)+(0.0950P)^2^+0.0850P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1561
_refine_ls_wR_factor_ref         0.2158
_reflns_number_gt                1995
_reflns_number_total             4075
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo9b02286_si_002.cif
_cod_data_source_block           exp_468
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4036063