Méthyl <i>N</i>-[(2<i>R</i>,5<i>S</i>)-1-<i>N</i>-Benzyl-5-méthoxycarbonylprolyl]-(<i>S</i>)-phénylalaninate
Chiaroni, A.; Riche, C.; Zair, T.; Guenoun, F.; Lazaro, R.; Viallefont, P.; Acta Crystallographica Section C 53 (1997) 459–461; doi:10.1107/S0108270196014606

data_2006084
_publ_contact_author
;
      Dr Claude Riche
      Institut de Chimie des Substances Naturelles
      C.N.R.S.
      91198 Gif-sur-Yvette CEDEX
      France
;
_publ_section_title
;M\'ethyl
 <i>N</i>-[(2<i>R</i>,5<i>S</i>)-1-<i>N</i>-Benzyl-5-m\'ethoxycarbonylprolyl]-(<i>S</i>)-ph\'enylalaninate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              459
_journal_page_last               461
_journal_paper_doi               10.1107/S0108270196014606
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C24 H28 N2 O5'
_chemical_formula_sum            'C24 H28 N2 O5'
_chemical_formula_weight         424.50
_chemical_name_systematic
;
m\'ethyl (2R,5S)-1-N-benzyl-5-m\'ethoxycarbonylprolyl-(2S)-ph\'enylalaninate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           International_Tables_Vol_IV_table_2.2B
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.473(2)
_cell_length_b                   13.971(6)
_cell_length_c                   21.769(11)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      18.4
_cell_measurement_theta_min      14.2
_cell_volume                     2272.8(16)
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'NONIUS (Riche, 1989)'
_computing_molecular_graphics    'R3M  (Riche, 1983)  ORTEP (Johnson, 1965)'
_computing_publication_material  'ACTACIF (Riche, 1992)'
_computing_structure_refinement  'SHELX76   (Sheldrick, 1976)'
_computing_structure_solution    'SHELXS86  (Sheldrick, 1985)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Nonius CAD4 diffractometer'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.069
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2944
_diffrn_reflns_theta_max         66.91
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.67
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.24
_exptl_crystal_description       prism
_exptl_crystal_F_000             904.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.27
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.09
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         1797
_refine_ls_R_factor_obs          0.075
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) +  0.0098F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.107
_reflns_number_observed          1826
_reflns_number_total             2158
_reflns_observed_criterion       refl_observed_if_I_>_3.0_sigma(I)
_cod_data_source_file            pa1246.cif
_cod_data_source_block           prolyl
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-19

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(F) +
0.0098F^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) + 0.0098F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2006084