Structure and molecular modelling of protected dipeptide fragment (Boc–Phe–Leu–OBzl) of enkephalin
Antolić, S.; Teichert, M.; Sheldrick, G.; Kojić-Prodić, B.; Čudić, M.; Horvat, Š.; Acta Crystallographica Section B 55 (1999) 975–984; doi:10.1107/S0108768199004656

data_2105592
_publ_section_title
;
 Structure and molecular modelling of protected dipeptide fragment
 (Boc--Phe--Leu--OBzl) of enkephalin
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              975
_journal_page_last               984
_journal_paper_doi               10.1107/S0108768199004656
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C27 H36 N2 O5'
_chemical_formula_weight         468.58
_chemical_name_systematic
;
 N-tert-butyloxycarbonyl-L-phenylalanyl-L-leucine benzyl ester
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.15(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            14
_cell_length_a                   13.706(3)
_cell_length_b                   22.800(5)
_cell_length_c                   30.674(6)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.91
_cell_volume                     9511(4)
_computing_cell_refinement       'Bruker SAINT (V. 5.00, Bruker 1998)'
_computing_data_collection       'Siemens SMART (V. 4.202, Siemens 1996)'
_computing_data_reduction        'Bruker SAINT (V. 5.00, Bruker 1998)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean '8.192 pixels/mm'
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Stoe-Siemens-Huber four circle diffractometer'
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0320
_diffrn_reflns_av_sigmaI/netI    .0337
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            105749
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    .079
_exptl_absorpt_correction_T_max  .9580
_exptl_absorpt_correction_T_min  .9558
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3528
_exptl_crystal_size_max          .58
_exptl_crystal_size_mid          .55
_exptl_crystal_size_min          .55
_refine_diff_density_max         .488
_refine_diff_density_min         -.216
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -.2(4)
_refine_ls_extinction_coef       .00094(7)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2101
_refine_ls_number_reflns         33467
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          .0569
_refine_ls_R_factor_gt           .0455
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0331P)^2^+3.5222P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1035
_reflns_number_gt                29661
_reflns_number_total             33467
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ka0045.cif
_cod_data_source_block           I
_cod_original_cell_volume        9511(3)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2105592