Engineering the Structure of an N-Terminal β-Turn To Maximize Screw-Sense Preference in Achiral Helical Peptide Chains.
De Poli, Matteo; Byrne, Liam; Brown, Robert A.; Solà, Jordi; Castellanos, Alejandro; Boddaert, Thomas; Wechsel, Romina; Beadle, Jonathan D.; Clayden, Jonathan; The Journal of organic chemistry 79 (2014) 4659–4675; doi:10.1021/jo500714b

data_4029369
_publ_contact_author
; 
    Madeleine Helliwell 
;
_publ_section_title
;
 Engineering the Structure of an N-Terminal \b-Turn To Maximize
 Screw-Sense Preference in Achiral Helical Peptide Chains.
;
_journal_issue                   10
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              4659
_journal_page_last               4675
_journal_paper_doi               10.1021/jo500714b
_journal_volume                  79
_journal_year                    2014
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_exptl_absorpt_coefficient_mu    0.086
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_exptl_crystal_colour            colourless
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_exptl_crystal_density_method    'not measured'
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0463P)^2^+6.5913P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1939
_refine_ls_wR_factor_ref         0.1986
_reflns_number_gt                3206
_reflns_number_total             3473
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo500714b_si_009.cif
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_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4029365--4029371.cif.
;
_cod_original_cell_volume        3470.8(18)
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               4029369