The peptide <i>Z</i>-Aib-Aib-Aib-<small>L</small>-Ala-OtBu
Gessmann, Renate; Brückner, Hans; Petratos, Kyriacos; Acta Crystallographica Section C 70 (2014) 405–407; doi:10.1107/S2053229614005567

data_2019462
_publ_section_title
;
 The peptide <i>Z</i>-Aib-Aib-Aib-<small>L</small>-Ala-OtBu
;
_journal_coeditor_code           EG3150
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              405
_journal_page_last               407
_journal_paper_doi               10.1107/S2053229614005567
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C27 H42 N4 O7'
_chemical_formula_moiety         'C27 H42 N4 O7'
_chemical_formula_sum            'C27 H42 N4 O7'
_chemical_formula_weight         534.65
_chemical_name_systematic
;<i>N</i>-benzyloxycarbonyl-\a-aminoisobutyryl-\a-aminoisobutyryl-\a-aminoisobutyryl-<i>L</i>-alanine
<i>tert</i>-butyl ester
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3730(19)
_cell_length_b                   17.032(3)
_cell_length_c                   19.032(4)
_cell_measurement_temperature    293(2)
_cell_volume                     3038.3(10)
_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) and ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\w and \y'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_av_sigmaI/netI    0.0175
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            5835
_diffrn_reflns_theta_full        72.40
_diffrn_reflns_theta_max         72.40
_diffrn_reflns_theta_min         3.48
_exptl_absorpt_coefficient_mu    0.694
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.4225
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          1.4
_exptl_crystal_size_mid          1.1
_exptl_crystal_size_min          0.9
_refine_diff_density_max         0.182
_refine_diff_density_min         -0.231
_refine_ls_abs_structure_details
'Flack (1983), <b>with how many Friedel pairs?</b>'
_refine_ls_abs_structure_Flack   0.05(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         5541
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1355
_refine_ls_wR_factor_ref         0.1421
_reflns_number_gt                5018
_reflns_number_total             5541
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            eg3150sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        3038.3(11)
_cod_database_code               2019462
_cod_database_fobs_code          2019462