<i>N</i>-[<i>tert</i>-Butoxycarbonylglycyl-(<i>Z</i>)-α,β-dehydrophenylalanylglycyl-(<i>Z</i>)-α,β-dehydrophenylalanyl]glycine methyl ester
Makowski, Maciej; Lisowski, Marek; Mikołajczyk, Iwona; Lis, Tadeusz; Acta Crystallographica Section E 63 (2007) o989–o991; doi:10.1107/S1600536807002966

data_2212220
_publ_section_title
;<i>N</i>-[<i>tert</i>-Butoxycarbonylglycyl-(<i>Z</i>)-\a,\b-dehydrophenylalanylglycyl-(<i>Z</i>)-\a,\b-dehydrophenylalanyl]glycine
 methyl ester
;
_journal_coeditor_code           HG2166
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o989
_journal_page_last               o991
_journal_paper_doi               10.1107/S1600536807002966
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C30 H35 N5 O8'
_chemical_formula_moiety         'C30 H35 N5 O8'
_chemical_formula_sum            'C30 H35 N5 O8'
_chemical_formula_weight         593.63
_chemical_name_systematic
;
N-[tert-Butoxycarbonylglycyl-(Z)-\a,\b-dehydrophenylalanylglycyl-
(Z)-\a,\b-dehydrophenylalanyl]glycine 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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.23(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.127(3)
_cell_length_b                   10.036(3)
_cell_length_c                   14.700(4)
_cell_measurement_reflns_used    10292
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75
_cell_measurement_theta_min      4
_cell_volume                     1494.0(7)
_computing_cell_refinement       'CrysAlis CCD'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2003)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device_type
'Xcalibur PX \k-geometry diffractometer with CCD detector'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0282
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8750
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         75.32
_diffrn_reflns_theta_min         4.37
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.805
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.842
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.21
_refine_ls_extinction_coef       0.0065(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         3011
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0714P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1019
_reflns_number_gt                2792
_reflns_number_total             3011
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2166.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2212220
_cod_database_fobs_code          2212220