Thionoglycine as a multifunctional spectroscopic reporter of screw-sense preference in helical foldamers.
De Poli, Matteo; Clayden, Jonathan; Organic & biomolecular chemistry 12 (2014) 836–843; doi:10.1039/c3ob42167h

data_7153595
_publ_section_title
;
 Thionoglycine as a multifunctional spectroscopic reporter of screw-sense
 preference in helical foldamers.
;
_journal_issue                   5
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              836
_journal_page_last               843
_journal_paper_doi               10.1039/c3ob42167h
_journal_volume                  12
_journal_year                    2014
_chemical_absolute_configuration ad
_chemical_formula_sum            'C36 H56.5 N7 O9 S'
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_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           1
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_cell_length_a                   9.5236(2)
_cell_length_b                   14.2240(3)
_cell_length_c                   16.8220(4)
_cell_measurement_reflns_used    3082
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      69.29
_cell_measurement_theta_min      2.80
_cell_volume                     2100.47(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           CuK\a
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_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19488
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_diffrn_reflns_theta_max         66.59
_diffrn_reflns_theta_min         3.57
_exptl_absorpt_coefficient_mu    1.161
_exptl_absorpt_correction_T_max  0.8733
_exptl_absorpt_correction_T_min  0.736912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             819
_exptl_crystal_size_max          0.20
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_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.237
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         9306
_refine_ls_number_restraints     5
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_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0495P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1164
_reflns_number_gt                7249
_reflns_number_total             9306
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ob42167h.txt
_cod_data_source_block           s3833na
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/RSC/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 
;
_cod_original_cell_volume        2100.47(8)
_cod_original_sg_symbol_H-M      P1
_cod_original_formula_sum        'C36 H56.50 N7 O9 S'
_cod_database_code               7153595