Design of peptides with α,β-dehydro residues: pseudo-tripeptide <i>N</i>-benzyloxycarbonyl–ΔLeu–<small>L</small>-Ala–<small>L</small>-Leu–OCH~3~
Makker, Jyoti; Dey, Sharmistha; Kumar, Pravindra; Singh, Tej P.; Acta Crystallographica Section C 58 (2002) o212–o214; doi:10.1107/S0108270101016468

data_2012623
_publ_section_title
;Design of peptides with \a,\b-dehydro residues: pseudo-tripeptide
 <i>N</i>-benzyloxycarbonyl--\DLeu--<small>L</small>-Ala--<small>L</small>-Leu--OCH~3~
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o212
_journal_page_last               o214
_journal_paper_doi               10.1107/S0108270101016468
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C24 H35 N3 O6'
_chemical_formula_moiety         'C24 H35 N3 O6'
_chemical_formula_sum            'C24 H35 N3 O6'
_chemical_formula_weight         461.55
_chemical_name_common
;
carbobenzoxy-dehydro-leucyl-alanyl-leucylmethylester
;
_chemical_name_systematic
;
methyl N-(benzyloxycarbonyl)-\a,\b-dehydroleucyl-L-alanyl-L-leucinate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_type_scat_source           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 99.715(11)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.2550(15)
_cell_length_b                   9.5090(14)
_cell_length_c                   13.4550(14)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      0
_cell_volume                     1293.2(3)
_computing_cell_refinement       SDP
_computing_data_collection       'SDP (Enraf-Nonius, 1979)'
_computing_data_reduction        SDP
_computing_molecular_graphics    'PLUTON-(C) (Spek, 1999) '
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2887
_diffrn_reflns_theta_full        74.95
_diffrn_reflns_theta_max         74.95
_diffrn_reflns_theta_min         3.33
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.699
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_correction_T_min  0.845
_exptl_absorpt_correction_type
'empirical via \y scans (SDP; Enraf-Nonius, 1979)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.195
_refine_diff_density_min         -0.204
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.0(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         2731
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1472
_refine_ls_wR_factor_ref         0.1542
_reflns_number_gt                2363
_reflns_number_total             2731
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            de1174.cif
_cod_data_source_block           III
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.1P)^2^] 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^)+(0.1P)^2^] 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        1293.9(3)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2012623
_cod_database_fobs_code          2012623