Bicyclic Piperazine Mimetics of the Peptide β-Turn Assembled via the Castagnoli-Cushman Reaction.
Usmanova, Liliia; Dar'in, Dmitry; Novikov, Mikhail S.; Gureev, Maxim; Krasavin, Mikhail; The Journal of organic chemistry 83 (2018) 5859–5868; doi:10.1021/acs.joc.8b00811

data_4034820
_publ_section_title
;
 Bicyclic Piperazine Mimetics of the Peptide \b-Turn Assembled via the
 Castagnoli-Cushman Reaction.
;
_journal_issue                   10
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              5859
_journal_page_last               5868
_journal_paper_doi               10.1021/acs.joc.8b00811
_journal_volume                  83
_journal_year                    2018
_chemical_formula_moiety         'C24 H21 F2 N3 O3'
_chemical_formula_sum            'C24 H21 F2 N3 O3'
_chemical_formula_weight         437.44
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_date             2017-11-15
_audit_creation_method
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Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
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_cell_measurement_reflns_used    15191
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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  1 omega  -77.00   45.00   1.0000   17.9800
omega____ theta____ kappa____ phi______ frames
    -      -22.5803    0.0000 -120.0000 122

  2 omega   65.00   91.00   1.0000   17.9800
omega____ theta____ kappa____ phi______ frames
    -       23.5178 -178.0000  120.0000 26

  3 omega  -90.00    1.00   1.0000   17.9800
omega____ theta____ kappa____ phi______ frames
    -      -22.5803  -77.0000  150.0000 91

  4 omega  -73.00  -32.00   1.0000   17.9800
omega____ theta____ kappa____ phi______ frames
    -      -22.5803  119.0000  -35.0000 41

  5 omega  -31.00   -4.00   1.0000   17.9800
omega____ theta____ kappa____ phi______ frames
    -      -22.5803  119.0000  -35.0000 27

  6 omega  -64.00    0.00   1.0000   17.9800
omega____ theta____ kappa____ phi______ frames
    -      -22.5803  -77.0000 -120.0000 64

  7 omega    6.00   78.00   1.0000   17.9800
omega____ theta____ kappa____ phi______ frames
    -       23.5178   77.0000   90.0000 72

  8 omega  -40.00  -14.00   1.0000   17.9800
omega____ theta____ kappa____ phi______ frames
    -       23.5178  -57.0000  120.0000 26

  9 omega  -25.00    1.00   1.0000   17.9800
omega____ theta____ kappa____ phi______ frames
    -      -22.5803  -77.0000  -90.0000 26

 10 omega  -77.00  -15.00   1.0000   17.9800
omega____ theta____ kappa____ phi______ frames
    -      -22.5803    0.0000 -180.0000 62

 11 omega  -98.00  -56.00   1.0000   17.9800
omega____ theta____ kappa____ phi______ frames
    -      -22.5803 -178.0000    0.0000 42

 12 omega  -44.00   -1.00   1.0000   17.9800
omega____ theta____ kappa____ phi______ frames
    -      -22.5803  -57.0000  -30.0000 43

 13 omega  -59.00   45.00   1.0000   17.9800
omega____ theta____ kappa____ phi______ frames
    -      -22.5803   19.0000  -30.0000 104

 14 omega  -49.00   23.00   1.0000   17.9800
omega____ theta____ kappa____ phi______ frames
    -       23.5178  -38.0000    0.0000 72

 15 omega   36.00   62.00   1.0000   17.9800
omega____ theta____ kappa____ phi______ frames
    -       23.5178   57.0000   30.0000 26

 16 omega    2.00   29.00   1.0000   17.9800
omega____ theta____ kappa____ phi______ frames
    -       23.5178   57.0000   30.0000 27

 17 omega   17.00   76.00   1.0000   17.9800
omega____ theta____ kappa____ phi______ frames
    -       23.5178 -118.0000 -121.0000 59
;
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_diffrn_orient_matrix_UB_13      0.0260351000
_diffrn_orient_matrix_UB_21      0.0127199000
_diffrn_orient_matrix_UB_22      -0.0496722000
_diffrn_orient_matrix_UB_23      0.0128708000
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_diffrn_orient_matrix_UB_32      -0.0068813000
_diffrn_orient_matrix_UB_33      -0.0534825000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0147
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_max       17
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_diffrn_reflns_number            38823
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_diffrn_reflns_theta_full        25.242
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_diffrn_source                   'Enhance (Mo) X-ray Source'
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.362
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_exptl_crystal_description       plate
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.4
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_refine_ls_number_reflns         4886
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0424P)^2^+1.0409P] where P=(Fo^2^+2Fc^2^)/3'
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_cod_data_source_block           103-428-7385_ulm713
_cod_original_cell_volume        2133.52(9)
_cod_database_code               4034820
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C24 H21 F2 N3 O3'
_shelx_estimated_absorpt_t_max   0.982
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_reflns_odcompleteness_completeness 99.88
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_olex2_refinement_description
;
;
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