Antiparallel Sheet Formation in β-Peptide Foldamers: Effects of β-Amino Acid Substitution on Conformational Preference1
Susanne Krauthäuser; Laurie A. Christianson; Douglas R. Powell; Samuel H. Gellman; Journal of the American Chemical Society 119 (1997) 11719–11720; doi:10.1021/ja9730627

data_4117067
_publ_contact_author
; 
    Prof. Samuel H. Gellman 
    Department of Chemistry 
    University of Wisconsin 
    Madison, WI  53706-1396  USA 
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_publ_contact_author_email       gellman@chem.wisc.edu
_publ_contact_author_fax         1(608)2620381
_publ_contact_author_phone       1(608)2623303
_publ_section_title
;
 Antiparallel Sheet Formation in \b-Peptide Foldamers: Effects of \b-Amino
 Acid Substitution on Conformational Preference1
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_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11719
_journal_page_last               11720
_journal_paper_doi               10.1021/ja9730627
_journal_volume                  119
_journal_year                    1997
_chemical_formula_moiety         '(C33 H44 N4 O6 S) 0.434(C4 H8 O2)'
_chemical_formula_structural     '(C33 H44 N4 O6 S) 0.434(C4 H8 O2)'
_chemical_formula_sum            'C34.73 H47.47 N4 O6.87 S'
_chemical_formula_weight         663.00
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
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_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.6495(3)
_cell_length_b                   18.7062(2)
_cell_length_c                   24.6703(5)
_cell_measurement_reflns_used    6229
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      3.0
_cell_volume                     3530.15(16)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1994)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'SHELXTL+ (Sheldrick, 1994)'
_computing_publication_material  'SHELXTL+ (Sheldrick, 1994)'
_computing_structure_refinement  'SHELXTL+ (Sheldrick, 1994)'
_computing_structure_solution    'SHELXTL+ (Sheldrick, 1994)'
_diffrn_ambient_temperature      133(2)
_diffrn_measurement_device       'Siemens P4/CCD'
_diffrn_measurement_method       'phi scan frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0379
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_diffrn_reflns_limit_k_min       0
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_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            15825
_diffrn_reflns_theta_max         28.21
_diffrn_reflns_theta_min         1.65
_diffrn_standards_decay_%        -0.12
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_exptl_absorpt_coefficient_mu    0.143
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.797
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_description       'transparent plate'
_exptl_crystal_F_000             1419
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.317
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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(15)
_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.1294
_refine_ls_R_factor_obs          0.0670
_refine_ls_shift/esd_max         0.038
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0836P)^2^+0.2086P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1789
_refine_ls_wR_factor_obs         0.1466
_reflns_number_observed          4411
_reflns_number_total             7717
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja9730627.cif
_cod_data_source_block           compound_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0836P)^2^+0.2086P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0836P)^2^+0.2086P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3530.1(2)
_cod_database_code               4117067