Peptidyl-Prolyl Model Study: How Does the Electronic Effect Influence the Amide Bond Conformation?
Mykhailiuk, Pavel K.; Kubyshkin, Vladimir; Bach, Thorsten; Budisa, Nediljko; The Journal of organic chemistry 82 (2017) 8831–8841; doi:10.1021/acs.joc.7b00803

data_4032706
_publ_section_title
;
 Peptidyl-Prolyl Model Study: How Does the Electronic Effect Influence the
 Amide Bond Conformation?
;
_journal_issue                   17
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              8831
_journal_page_last               8841
_journal_paper_doi               10.1021/acs.joc.7b00803
_journal_volume                  82
_journal_year                    2017
_chemical_formula_sum            'C15 H17 N O3'
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_cell_length_c                   20.4018(16)
_cell_measurement_reflns_used    2344
_cell_measurement_temperature    293(2)
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_computing_cell_refinement
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CrysAlis RED, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
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_computing_data_collection
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CrysAlis CCD, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
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_computing_data_reduction
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CrysAlis RED, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
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_computing_molecular_graphics    'XP (Siemens, 1998)'
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1827
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_Laue_measured_fraction_full 0.967
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_diffrn_reflns_limit_h_max       15
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_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            12482
_diffrn_reflns_point_group_measured_fraction_full 0.967
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.994
_diffrn_reflns_theta_min         3.189
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  1.000
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CrysAlis RED, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_description       plate
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_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.203
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3899
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0665P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1137
_refine_ls_wR_factor_ref         0.1287
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2553
_reflns_number_total             3899
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_database_code               4032706
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.983
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_shelx_res_checksum              11461
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