Postelongation Strategy for the Introduction of Guanidinium Units in the Main Chain of Helical Oligourea Foldamers.
Pulka-Ziach, Karolina; Antunes, Stéphanie; Perdriau, Camille; Kauffmann, Brice; Pasco, Morgane; Douat, Céline; Guichard, Gilles; The Journal of organic chemistry 83 (2018) 2530–2541; doi:10.1021/acs.joc.7b01895

data_4034962
_publ_section_title
;
 Postelongation Strategy for the Introduction of Guanidinium Units in the
 Main Chain of Helical Oligourea Foldamers.
;
_journal_issue                   5
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              2530
_journal_page_last               2541
_journal_paper_doi               10.1021/acs.joc.7b01895
_journal_volume                  83
_journal_year                    2018
_chemical_absolute_configuration rmad
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_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
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_computing_molecular_graphics    'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10
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_diffrn_measurement_device       'quarter \C-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku R-Axis Rapid'
_diffrn_measurement_method       'phi or omega oscillation scans'
_diffrn_radiation_type           CuK\a
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_diffrn_source                   'Rigaku MM007 rotating anode'
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_exptl_crystal_colour            colorless
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_refine_diff_density_min         -0.283
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_refine_ls_abs_structure_details
;
 Flack x determined using 1325 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.038(9)
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5101
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_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0773
_refine_ls_shift/su_max          2.663
_refine_ls_shift/su_mean         0.055
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1663P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1939
_refine_ls_wR_factor_ref         0.2352
_reflns_Friedel_coverage         0.893
_reflns_Friedel_fraction_full    0.931
_reflns_Friedel_fraction_max     0.931
_reflns_number_gt                3750
_reflns_number_total             5101
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo7b01895_si_003.cif
_cod_data_source_block           last_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        2716.2(9)
_cod_original_sg_symbol_H-M      'P 21'
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_shelx_res_checksum              45581
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