<i>N</i>-(<i>N</i>-Benzyloxycarbonyl-<small>L</small>-1,2,3,4-tetrahydroisoquinol-3-ylcarbonyl)-<small>L</small>-phenylalanine methyl ester, <i>Z</i>-<small>L</small>-Tic-<small>L</small>-Phe-OMe
Vitagliano, L.; Zagart, A.; Capasso, S.; Salvadori, S.; Baldoni, G.; Acta Crystallographica Section C 50 (1994) 1135–1138; doi:10.1107/S0108270193011862

data_2009885
_publ_section_title
;<i>N</i>-(<i>N</i>-Benzyloxycarbonyl-<small>L</small>-1,2,3,4-tetrahydroisoquinol-3-ylcarbonyl)-<small>L</small>-phenylalanine
 methyl ester, <i>Z</i>-<small>L</small>-Tic-<small>L</small>-Phe-OMe
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1135
_journal_page_last               1138
_journal_paper_doi               10.1107/S0108270193011862
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C28 H28 N2 O5'
_chemical_formula_weight         472.55
_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           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.8660(10)
_cell_length_b                   13.4920(10)
_cell_length_c                   26.334(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      32
_cell_measurement_theta_min      20
_cell_volume                     2439.5(4)
_diffrn_measurement_device       'Enraf-Nonius CAD-4F'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2691
_diffrn_reflns_theta_max         70
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  90
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.68
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.29
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.23
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.91
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     316
_refine_ls_number_reflns         2197
_refine_ls_R_factor_obs          0.053
_refine_ls_shift/esd_max         <0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~) + (0.02F~o~)^2^ + 1]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.061
_reflns_number_observed          2197
_reflns_number_total             2691
_reflns_observed_criterion       I>=2.5\s(I)
_cod_data_source_file            na1057.cif
_cod_data_source_block           na1057_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F~o~) +
(0.02F~o~)^2^ + 1]' 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~o~) + (0.02F~o~)^2^ + 1]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2439.3(6)
_cod_database_code               2009885