<i>N</i>^{α^}-Benzyloxycarbonyl-α-aminoisobutyrylglycyl-<small>L</small>-isoleucyl-<small>L</small>-leucine methyl ester monohydrate
Crisma, Marco; Valle, Giovanni; Monaco, Vania; Formaggio, Fernando; Toniolo, Claudio; Acta Crystallographica Section C 50 (1994) 563–565; doi:10.1107/S0108270193010595

data_2009579
_publ_section_title
;<i>N</i>^{\a^}-Benzyloxycarbonyl-\a-aminoisobutyrylglycyl-<small>L</small>-isoleucyl-<small>L</small>-leucine
 methyl ester monohydrate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              563
_journal_page_last               565
_journal_paper_doi               10.1107/S0108270193010595
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C27 H44 N4 O8'
_chemical_formula_weight         552.67
_chemical_name_common            (Z)-Aib-Gly-L-Ile-L-Leu-OMe_monohydrate
_chemical_name_systematic
;
    N^\a^-benzyloxycarbonyl-\a-aminoisobutyryl-glycyl-L-isoleucyl-
    L-leucine methyl ester monohydrate
;
_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'
_cell_angle_alpha                90.
_cell_angle_beta                 104.1(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            2.00
_cell_length_a                   14.556(2)
_cell_length_b                   11.759(2)
_cell_length_c                   9.473(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      12
_cell_measurement_theta_min      7
_cell_volume                     1572.6(15)
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  'PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Philips PW1100 diffractometer'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         x-ray_tube
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4204
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_max         28.0
_diffrn_reflns_theta_min         2.2
_diffrn_standards_decay_%        4
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.08049
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.1671
_exptl_crystal_density_meas      1.16
_exptl_crystal_density_method    'flotation in benzene--bromobenzene'
_exptl_crystal_description       prism
_exptl_crystal_F_000             596.00
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.19
_refine_ls_abs_structure_details
;
  assigned to agree with the known
  chirality of L-Ile and L-Leu residues
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.892
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     515
_refine_ls_number_reflns         1614
_refine_ls_R_factor_obs          0.045
_refine_ls_shift/esd_max         0.332
_refine_ls_shift/esd_mean        0.080
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.003554F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.049
_reflns_number_observed          1614
_reflns_number_total             3991
_reflns_observed_criterion       'F > 7\s(F)'
_cod_data_source_file            ad1000.cif
_cod_data_source_block           FOR42
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F) + 0.003554F^2^]' 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^(F) +
0.003554F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1573.0(10)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2009579