Insight into β-hairpin stability: a structural and thermodynamic study of diastereomeric β-hairpin mimeticsElectronic supplementary information (ESI) available: temperature and concentration-dependent chemical shifts and melting curves of the investigated molecules in different solvents and details of the X-ray analysis. See http://www.rsc.org/suppdata/nj/b1/b111241d/
Erdélyi, Máté; Langer, Vratislav; Karlén, Anders; Gogoll, Adolf; New Journal of Chemistry 26 (2002) 834–; doi:10.1039/b111241d

data_7050805
_publ_section_title
;
 Insight into \b-hairpin stability: a structural and thermodynamic
 study of diastereomeric \b-hairpin mimeticsElectronic supplementary
 information (ESI) available: temperature and concentration-dependent
 chemical shifts and melting curves of the investigated molecules in
 different solvents and details of the X-ray analysis. See
 http://www.rsc.org/suppdata/nj/b1/b111241d/
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              834
_journal_paper_doi               10.1039/b111241d
_journal_volume                  26
_journal_year                    2002
_chemical_formula_sum            'C26 H30 N4 O4'
_chemical_formula_weight         462.54
_chemical_name_systematic
;
((S,S)-2-[2'-(2''-Acetylamino-3''-methyl-butyrylamino)-phenylethynyl]-N-
(1-methyl-carbamoyl-ethyl)-benzamide
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.9940(10)
_cell_angle_beta                 99.5760(10)
_cell_angle_gamma                118.9010(10)
_cell_formula_units_Z            2
_cell_length_a                   9.63290(10)
_cell_length_b                   9.62810(10)
_cell_length_c                   15.90510(10)
_cell_measurement_temperature    183(2)
_cell_volume                     1267.91(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0694
_diffrn_reflns_av_sigmaI/netI    0.0782
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14634
_diffrn_reflns_theta_full        26.34
_diffrn_reflns_theta_max         26.34
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.9983
_exptl_absorpt_correction_T_min  0.9652
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     683
_refine_ls_number_reflns         5091
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0588
_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^)+(0.1000P)^2^+0.0000P] where P==(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1352
_refine_ls_wR_factor_ref         0.1607
_reflns_number_gt                3672
_reflns_number_total             5091
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b111241d.txt
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7050805