Aerobic oxynitration of alkynes with (t)BuONO and TEMPO.
Dutta, Uttam; Maity, Soham; Kancherla, Rajesh; Maiti, Debabrata; Organic letters 16 (2014) 6302–6305; doi:10.1021/ol503025n

data_1518294
_publ_section_title
;
 Aerobic oxynitration of alkynes with (t)BuONO and TEMPO.
;
_journal_issue                   24
_journal_name_full               'Organic letters'
_journal_page_first              6302
_journal_page_last               6305
_journal_paper_doi               10.1021/ol503025n
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C22 H28 N2 O4'
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_symmetry_space_group_name_Hall  '-P 2yn'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 100.459(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
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_cell_length_b                   23.309(5)
_cell_length_c                   12.081(5)
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_cell_measurement_theta_max      71.1140
_cell_measurement_theta_min      3.7195
_cell_volume                     2094.6(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
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_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       26
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_diffrn_reflns_theta_full        71.23
_diffrn_reflns_theta_max         71.23
_diffrn_reflns_theta_min         3.79
_exptl_absorpt_coefficient_mu    0.679
_exptl_absorpt_correction_T_max  0.8705
_exptl_absorpt_correction_T_min  0.8069
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             824
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_refine_ls_number_reflns         4009
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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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2098
_refine_ls_wR_factor_ref         0.2575
_reflns_number_gt                3597
_reflns_number_total             4009
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol503025n_si_002.cif
_cod_data_source_block           utm
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/saulius/struct/COD-crude-data--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 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 1518294--1518295.cif.
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_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1518294