Multifaceted α-Enaminone: Adaptable Building Block for Synthesis of Heterocyclic Scaffolds Through Conceptually Distinct 1,2-, 1,3-, 1,4-, and C-O Bond Forming Annulations.
Lankri, David; Albarghouti, Ghassan; Mahameed, Mohamed; Tsvelikhovsky, Dmitry; The Journal of organic chemistry 82 (2017) 7101–7113; doi:10.1021/acs.joc.7b00516

data_4032603
_publ_section_title
;
 Multifaceted \a-Enaminone: Adaptable Building Block for Synthesis of
 Heterocyclic Scaffolds Through Conceptually Distinct 1,2-, 1,3-, 1,4-,
 and C-O Bond Forming Annulations.
;
_journal_issue                   14
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              7101
_journal_page_last               7113
_journal_paper_doi               10.1021/acs.joc.7b00516
_journal_volume                  82
_journal_year                    2017
_chemical_formula_moiety         'C16 H19 N O'
_chemical_formula_sum            'C16 H19 N O'
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_cell_length_b                   11.225(2)
_cell_length_c                   14.319(2)
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_cell_measurement_temperature    103(1)
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_computing_cell_refinement       'Bruker SMART'
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_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      103(1)
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_diffrn_measured_fraction_theta_max 0.986
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_diffrn_radiation_monochromator  graphite
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_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.9834
_exptl_absorpt_correction_T_min  0.9650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS V2.05'
_exptl_crystal_colour            Colorless
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prisem
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_refine_diff_density_max         0.368
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_refine_ls_R_factor_all          0.0526
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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^)+(0.0540P)^2^+0.6876P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1193
_refine_ls_wR_factor_ref         0.1207
_reflns_number_gt                2696
_reflns_number_total             2805
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo7b00516_si_002.cif
_cod_data_source_block           davidl5m
_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 4032603--4032604.cif.
;
_cod_original_cell_volume        1299.7(3)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4032603