<i>cis</i>- and <i>trans</i>-Conformers at the urethane linkage: <i>tert</i>-butoxycarbonyl-<small>L</small>-alanyl-<small>L</small>-proline methyl ester (Boc-<small>L</small>-Ala-<small>L</small>-Pro-OMe)
Oku, Hiroyuki; Yamada, Keiichi; Katakai, Ryoichi; Acta Crystallographica Section E 59 (2003) o1130–o1132; doi:10.1107/S1600536803014831

data_2202683
_publ_section_title
;
 <i>cis</i>- and <i>trans</i>-Conformers at the urethane linkage:
 <i>tert</i>-butoxycarbonyl-<small>L</small>-alanyl-<small>L</small>-proline
 methyl ester (Boc-<small>L</small>-Ala-<small>L</small>-Pro-OMe)
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1130
_journal_page_last               o1132
_journal_paper_doi               10.1107/S1600536803014831
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C14 H24 N2 O5'
_chemical_formula_moiety         'C14 H24 N2 O5'
_chemical_formula_sum            'C14 H24 N2 O5'
_chemical_formula_weight         300.35
_chemical_name_systematic
;
tert-butoxycarbonyl-L-alanyl-L-proline methyl 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'
_cell_angle_alpha                90
_cell_angle_beta                 97.33(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.131(5)
_cell_length_b                   9.940(5)
_cell_length_c                   16.784(8)
_cell_measurement_reflns_used    4739
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      62.2
_cell_measurement_theta_min      6.3
_cell_volume                     1676.4(14)
_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 0.9770
_diffrn_measured_fraction_theta_max 0.9770
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            31310
_diffrn_reflns_theta_full        68.25
_diffrn_reflns_theta_max         68.25
_exptl_absorpt_coefficient_mu    0.751
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.841
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             648.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.59
_refine_diff_density_min         -0.33
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.759
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2134
_refine_ls_R_factor_gt           0.0890
_refine_ls_shift/su_max          0.0070
_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         0.1930
_reflns_number_gt                2122
_reflns_number_total             3190
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            lh6080.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2202683
_cod_database_fobs_code          2202683