Pd-catalyzed oxidative coupling of enamides and alkynes for synthesis of substituted pyrroles.
Zhao, Mi-Na; Ren, Zhi-Hui; Wang, Yao-Yu; Guan, Zheng-Hui; Organic letters 16 (2014) 608–611; doi:10.1021/ol403517p

data_1513404
_publ_section_title
;
 Pd-catalyzed oxidative coupling of enamides and alkynes for synthesis of
 substituted pyrroles.
;
_journal_issue                   2
_journal_name_full               'Organic letters'
_journal_page_first              608
_journal_page_last               611
_journal_paper_doi               10.1021/ol403517p
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C19 H17 N O'
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_cell_formula_units_Z            8
_cell_length_a                   19.819(7)
_cell_length_b                   5.930(2)
_cell_length_c                   26.889(10)
_cell_measurement_reflns_used    337
_cell_measurement_temperature    296(2)
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_cell_volume                     3084.3(19)
_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
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_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_l_min       -31
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_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.9853
_exptl_absorpt_correction_T_min  0.9739
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_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.37
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_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.216
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_refine_ls_extinction_coef       0.0037(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_R_factor_all          0.2207
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+0.4690P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1752
_refine_ls_wR_factor_ref         0.2302
_reflns_number_gt                1001
_reflns_number_total             2738
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol403517p_si_003.cif
_cod_data_source_block           xb7162
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        3084.1(18)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1513404