Cleavable β-Cyanoethyl Isocyanide in the Ugi Tetrazole Reaction.
Kroon, Edwin; Kurpiewska, Katarzyna; Kalinowska-Tłuścik, Justyna; Dömling, Alexander; Organic letters 18 (2016) 4762–4765; doi:10.1021/acs.orglett.6b01826

data_1544067
_publ_section_title
;
 Cleavable \b-Cyanoethyl Isocyanide in the Ugi Tetrazole Reaction.
;
_journal_issue                   19
_journal_name_full               'Organic letters'
_journal_page_first              4762
_journal_page_last               4765
_journal_paper_doi               10.1021/acs.orglett.6b01826
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C16  H20  N6'
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_cell_angle_alpha                90
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_cell_angle_gamma                90
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_computing_cell_refinement
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
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_computing_data_collection
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
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_computing_data_reduction
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        CrysAlisPro, Agilent Technologies,
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_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      300.05(10)
_diffrn_detector_area_resol_mean 10.3756
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_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
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_diffrn_reflns_av_unetI/netI     0.1397
_diffrn_reflns_limit_h_max       15
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_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8124
_diffrn_reflns_theta_full        26.3154
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_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  1.00000
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CrysAlisPro, Agilent Technologies,
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Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_method    'not measured'
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_exptl_crystal_size_max          0.5
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_refine_diff_density_max         0.23
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_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       0.009(3)
_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   0.979
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         4022
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.1844
_refine_ls_R_factor_gt           0.0821
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1803
_refine_ls_wR_factor_ref         0.2405
_reflns_number_gt                1587
_reflns_number_total             4022
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol6b01826_si_001.cif
_cod_data_source_block           ek259_4
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc ' changed to 'calc'
according to
/usr/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 1544067.cif.
;
_cod_original_sg_symbol_H-M      P21/a
_cod_database_code               1544067
_cell_oxdiff_length_a            12.3927(10)
_cell_oxdiff_length_b            9.7075(9)
_cell_oxdiff_length_c            13.2530(16)
_cell_oxdiff_angle_alpha         89.974(9)
_cell_oxdiff_angle_beta          94.527(8)
_cell_oxdiff_angle_gamma         90.011(7)
_cell_oxdiff_volume              1589.4(3)
_cell_oxdiff_measurement_reflns_used 1442