<i>N</i>-<i>tert</i>-Butoxycarbonyl-<i>N</i>,<i>N</i>'-ethylene-bridged (<i>S</i>)-tyrosyl-(<i>S</i>)-tyrosine methyl ester
Kazuhiro Yamato; Hiroyuki Miyake; Ken Hirotsu; Yoshitane Kojima; Acta Crystallographica Section C 55 (1999) 1023–1025; doi:10.1107/S0108270199002449

data_2008600
_publ_section_title
;
 <i>N</i>-<i>tert</i>-Butoxycarbonyl-<i>N</i>,<i>N</i>'-ethylene-bridged
 (<i>S</i>)-tyrosyl-(<i>S</i>)-tyrosine methyl ester
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1023
_journal_page_last               1025
_journal_paper_doi               10.1107/S0108270199002449
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C26 H32 N2 O7'
_chemical_formula_sum            'C26 H32 N2 O7'
_chemical_formula_weight         484.55
_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'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 101.00(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.641(4)
_cell_length_b                   10.251(4)
_cell_length_c                   13.893(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150
_cell_measurement_theta_max      17.1
_cell_measurement_theta_min      12.8
_cell_volume                     1347.8(9)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control Software'
_computing_data_collection
'Rigaku/AFC Diffractometer Control Software (Rigaku Corporation, 1988)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1995)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution
'SHELXS86 (Sheldrick, 1985) and DIRDIF94 (Beurskens et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measurement_device       'Rigaku AFC-7R'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_av_sigmaI/netI    0.045
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4100
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        2.5
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.14
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.962
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     316
_refine_ls_number_reflns         3256
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          .039
_refine_ls_shift/esd_max         <0.001
_refine_ls_shift/esd_mean        0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00006|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .042
_reflns_number_observed          3256
_reflns_number_total             3830
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ob1005.cif
_cod_data_source_block           C26H32N2O7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00006|Fo|^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^(Fo) + 0.00006|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1347.8(8)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C26 H32 N2 O7 '
_cod_database_code               2008600