Structure of Boc-Phe-<small>D</small>-Leu-OMe
Doi, M.; In, Y.; Ikuma, K.; Inoue, M.; Ishida, T.; Acta Crystallographica Section C 49 (1993) 1528–1530; doi:10.1107/S0108270193002045

data_2001468
_publ_section_title
;
 Structure of Boc-Phe-<small>D</small>-Leu-OMe
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_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1528
_journal_page_last               1530
_journal_paper_doi               10.1107/S0108270193002045
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C21 H32 N2 O5'
_chemical_formula_weight         392.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 104.60(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.922(3)
_cell_length_b                   18.858(5)
_cell_length_c                   11.701(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      27
_cell_measurement_theta_min      21
_cell_volume                     2332.2(12)
_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  0.025
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4346
_diffrn_reflns_theta_max         65.21
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 100
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.615
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Transparent
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_density_meas      1.103(5)
_exptl_crystal_description       Plates
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.505
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     761
_refine_ls_number_reflns         3558
_refine_ls_R_factor_obs          0.053
_refine_ls_shift/esd_max         0.36
_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         0.057
_reflns_number_observed          3558
_reflns_number_total             4114
_reflns_observed_criterion       I>0.0
_cod_data_source_file            as1034.cif
_cod_data_source_block           as1034_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        2332.0(10)
_cod_database_code               2001468