<i>N</i>-[<i>tert</i>-Butoxycarbonylglycyl-(<i>Z</i>)-α,β-dehydrophenylalanylglycyl-(<i>E</i>)-α,β-dehydrophenylalanyl]glycine methyl ester dihydrate
Makowski, Maciej; Lisowski, Marek; Maciąg, Anna; Lis, Tadeusz; Acta Crystallographica Section E 62 (2006) o807–o810; doi:10.1107/S1600536806002273

data_2208164
_publ_section_title
;<i>N</i>-[<i>tert</i>-Butoxycarbonylglycyl-(<i>Z</i>)-\a,\b-dehydrophenylalanylglycyl-(<i>E</i>)-\a,\b-dehydrophenylalanyl]glycine
 methyl ester dihydrate
;
_journal_coeditor_code           SG6057
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o807
_journal_page_last               o810
_journal_paper_doi               10.1107/S1600536806002273
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C30 H35 N5 O8, 2H2 O'
_chemical_formula_moiety         'C30 H35 N5 O8, 2H2 O'
_chemical_formula_sum            'C30 H39 N5 O10'
_chemical_formula_weight         629.66
_chemical_name_systematic
;
N-[tert-Butoxycarbonylglycyl-(Z)-\a,\b-dehydrophenylalanylglycyl-
(E)-\a,\b-dehydrophenylalanyl]glycine methyl ester dihydrate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.371(4)
_cell_length_b                   23.889(6)
_cell_length_c                   8.940(3)
_cell_measurement_reflns_used    5475
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73
_cell_measurement_theta_min      3
_cell_volume                     3282.7(16)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2003)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysAlis RED'
_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 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type
'Xcalibur PX \k-geometry diffractometer CCD detector'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.1460
_diffrn_reflns_av_sigmaI/netI    0.1682
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            22419
_diffrn_reflns_theta_full        76.73
_diffrn_reflns_theta_max         76.73
_diffrn_reflns_theta_min         3.42
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.808
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.910
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.014
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.32
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         3775
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.176
_refine_ls_R_factor_all          0.1433
_refine_ls_R_factor_gt           0.0721
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/\s^2^(Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.1142
_reflns_number_gt                1835
_reflns_number_total             3775
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sg6057.cif
_cod_data_source_block           I
_cod_database_code               2208164
_cod_database_fobs_code          2208164