The achiral tetrapeptide <i>Z</i>-Aib-Aib-Aib-Gly-OtBu
Gessmann, Renate; Brückner, Hans; Petratos, Kyriacos; Acta Crystallographica Section C 70 (2014) 1046–1049; doi:10.1107/S2053229614022165

data_2019704
_publ_section_title
;
 The achiral tetrapeptide <i>Z</i>-Aib-Aib-Aib-Gly-OtBu
;
_journal_coeditor_code           KU3140
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1046
_journal_page_last               1049
_journal_paper_doi               10.1107/S2053229614022165
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C26 H40 N4 O7 , 0.075H2 O'
_chemical_formula_moiety         'C26 H40 N4 O7, 0.075(H2 O)'
_chemical_formula_sum            'C26 H40 N4 O7.075'
_chemical_formula_weight         521.82
_chemical_name_systematic
;<i>tert</i>-Butyl
<i>N</i>-benzyloxycarbonyl-\a-aminoisobutyryl-\a-aminoisobutyryl-\a-aminoisobutyrylglycine 0.075-hydrate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL2014
_cell_angle_alpha                121.6297(16)
_cell_angle_beta                 97.8306(19)
_cell_angle_gamma                116.7275(17)
_cell_formula_units_Z            4
_cell_length_a                   12.7399(8)
_cell_length_b                   15.6208(9)
_cell_length_c                   21.5890(13)
_cell_measurement_temperature    100(2)
_cell_volume                     2849.5(3)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
PROTEUM2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
XTALVIEW (McRee, 1999) and SwissPDBViewer (Guex & Peitsch, 1997)
;
_computing_publication_material
;
CHEMDRAW (Mills, 2006), ORTEPIII (Burnett & Johnson, 1996),
ORTEP-3 for Windows (Farrugia, 2012) and POVRAY (Cason, 2004)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS86 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.928
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            42295
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         65.675
_diffrn_reflns_theta_min         2.756
_exptl_absorpt_coefficient_mu    0.731
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1122
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.236
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     996
_refine_ls_number_reflns         9534
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0383
_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^)+(0.0372P)^2^+1.6160P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.0986
_reflns_number_gt                8961
_reflns_number_total             9534
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ku3140sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2019704.cif.'
_cod_database_code               2019704
_cod_database_fobs_code          2019704
_shelx_hkl_checksum              78692
_shelx_res_checksum              76365
_shelxl_version_number           2014-3