N—H···O=C hydrogen bonding and O···O=C repulsive interactions in <i>tert</i>-butoxycarbonyl-<small>L</small>-leucyl-<small>L</small>-alanine ethyl ester (Boc-<small>L</small>-Leu-<small>L</small>-Ala-OEt)
Oku, Hiroyuki; Yamada, Keiichi; Katakai, Ryoichi; Acta Crystallographica Section E 59 (2003) o1581–o1583; doi:10.1107/S1600536803020889

data_2202966
_publ_section_title
;
 N---H&#x00B7;&#x00B7;&#x00B7;O=C hydrogen bonding and
 O&#x00B7;&#x00B7;&#x00B7;O=C repulsive interactions in
 <i>tert</i>-butoxycarbonyl-<small>L</small>-leucyl-<small>L</small>-alanine
 ethyl ester (Boc-<small>L</small>-Leu-<small>L</small>-Ala-OEt)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1581
_journal_page_last               o1583
_journal_paper_doi               10.1107/S1600536803020889
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C16 H30 N2 O5'
_chemical_formula_moiety         'C16 H30 N2 O5'
_chemical_formula_sum            'C16 H30 N2 O5'
_chemical_formula_weight         330.42
_chemical_melting_point          391
_chemical_name_systematic
;
tert-butoxycarbonyl-L-leucyl-L-alanine ethyl ester
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   11.322(6)
_cell_length_b                   19.903(9)
_cell_length_c                   25.828(16)
_cell_measurement_reflns_used    11533
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      67.8
_cell_measurement_theta_min      5.6
_cell_volume                     5820(5)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku/MSC and Rigaku, 2003)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC and Rigaku, 2003)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'CRYSTALS (Watkin et al., 1996)'
_computing_structure_solution    'SIR2002 (Burla et al., 2003)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9958
_diffrn_measured_fraction_theta_max 0.9958
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.056
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            105756
_diffrn_reflns_theta_full        68.25
_diffrn_reflns_theta_max         68.25
_exptl_absorpt_coefficient_mu    0.685
_exptl_absorpt_correction_T_max  0.872
_exptl_absorpt_correction_T_min  0.848
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2160.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.58
_refine_diff_density_min         -0.38
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.431
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     552
_refine_ls_number_reflns         5906
_refine_ls_R_factor_gt           0.0670
_refine_ls_shift/su_max          0.0060
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.001Fo^2^ + 3\s(Fo^2^) + 0.5]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1590
_reflns_number_gt                4827
_reflns_number_total             5906
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            wn6186.cif
_cod_data_source_block           I
_cod_database_code               2202966
_cod_database_fobs_code          2202966