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_4034961
_publ_section_title
;
 Postelongation Strategy for the Introduction of Guanidinium Units in the
 Main Chain of Helical Oligourea Foldamers.
;
_journal_issue                   5
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_journal_paper_doi               10.1021/acs.joc.7b01895
_journal_volume                  83
_journal_year                    2018
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2017-04-12 # Formatted by publCIF

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_computing_cell_refinement
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CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)
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_computing_data_collection
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CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)
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;
CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)
;
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;
AFC11 (Right): Eulerian 3 circle
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_refine_ls_abs_structure_details
;
 Flack x determined using 2038 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.070(10)
_refine_ls_extinction_coef       0.0055(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         5659
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1006P)^2^+0.2013P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1357
_refine_ls_wR_factor_ref         0.1359
_reflns_Friedel_coverage         0.589
_reflns_Friedel_fraction_full    0.569
_reflns_Friedel_fraction_max     0.566
_reflns_number_gt                5602
_reflns_number_total             5659
_reflns_threshold_expression     'I > 2\s(I)'
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_publcif_datablock.id            {c98b31eb-9f6c-4ebf-b6ab-f2a6e1d5a2f4}
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