<i>N</i>-[<i>tert</i>-Butoxycarbonylglycyl-(<i>Z</i>)-α,β-dehydrophenylalanylglycyl-(<i>E</i>)-α,β-dehydrophenylalanylphenylalanyl]-4-nitroaniline ethanol solvate
Makowski, Maciej; Brzuszkiewicz, Anna; Lisowski, Marek; Lis, Tadeusz; Acta Crystallographica Section C 61 (2005) o424–o426; doi:10.1107/S0108270105015258

data_2014969
_publ_section_title
;<i>N</i>-[<i>tert</i>-Butoxycarbonylglycyl-(<i>Z</i>)-\a,\b-dehydrophenylalanylglycyl-(<i>E</i>)-\a,\b-dehydrophenylalanylphenylalanyl]-4-nitroaniline
 ethanol solvate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o424
_journal_page_last               o426
_journal_paper_doi               10.1107/S0108270105015258
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C42 H43 N7 O9 , C2 H6 O'
_chemical_formula_moiety         'C42 H43 N7 O9 , C2 H6 O'
_chemical_formula_sum            'C44 H49 N7 O10'
_chemical_formula_weight         835.90
_chemical_name_systematic
;
N-[tert-Butoxycarbonylglycyl-(Z)-\a,\b-dehydrophenylalanylglycyl-(E)-
\a,\b-dehydrophenylalanylphenylalanyl]-4-nitroaniline ethanol solvate
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.37(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.080(4)
_cell_length_b                   8.998(3)
_cell_length_c                   18.406(5)
_cell_measurement_reflns_used    7064
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73
_cell_measurement_theta_min      3
_cell_volume                     2137.4(11)
_computing_cell_refinement       'CrysAlisRED (Oxford Diffraction, 2003)'
_computing_data_collection       'CrysAlisCCD (Oxford Diffraction, 2003)'
_computing_data_reduction        CrysAlisRED
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'SHELXL97 '
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXD (Sheldrick, 2002)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type
'Oxford Xcalibur PX \k-geometry diffractometer with CCD area 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  0.0853
_diffrn_reflns_av_sigmaI/netI    0.0954
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14511
_diffrn_reflns_theta_full        73.46
_diffrn_reflns_theta_max         73.46
_diffrn_reflns_theta_min         3.87
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.771
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.828
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'CrysAlisRED (Oxford Diffraction, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'long thin needle'
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.57
_refine_diff_density_min         -0.32
_refine_ls_extinction_coef       0.0051(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         4423
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.1002
_refine_ls_R_factor_gt           0.0717
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0850P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1681
_refine_ls_wR_factor_ref         0.1918
_reflns_number_gt                2794
_reflns_number_total             4423
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn1081.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2014969
_cod_database_fobs_code          2014969