Structure of Boc-Phe-<small>D</small>-Leu-Thr-OMe
Doi, M.; In, Y.; Tanaka, M.; Inoue, M.; Ishida, T.; Acta Crystallographica Section C 49 (1993) 1530–1532; doi:10.1107/S0108270193002069

data_2001469
_publ_section_title
;
 Structure of Boc-Phe-<small>D</small>-Leu-Thr-OMe
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1530
_journal_page_last               1532
_journal_paper_doi               10.1107/S0108270193002069
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C28 H46 N4 O8'
_chemical_formula_weight         566.69
_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                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   29.807(10)
_cell_length_b                   9.469(2)
_cell_length_c                   11.515(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      26
_cell_measurement_theta_min      22
_cell_volume                     3250.0(14)
_diffrn_measurement_device       'Rigaku AFC-5'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3654
_diffrn_reflns_theta_max         64.9
_diffrn_standards_decay_%        4
_diffrn_standards_interval_count 100
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.663
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Transparent
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_density_meas      1.150(5)
_exptl_crystal_description       Plates
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.22
_refine_ls_goodness_of_fit_obs   0.804
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     361
_refine_ls_number_reflns         2333
_refine_ls_R_factor_obs          0.058
_refine_ls_shift/esd_max         0.41
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F~o~)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.065
_reflns_number_observed          2333
_reflns_number_total             3155
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            as1046.cif
_cod_data_source_block           as1046_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F~o~)' 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~)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        3250.0(10)
_cod_database_code               2001469