The tetrapeptide Z-Leu-Aib-Pro-Val-OBg monohydrate
Geßmann,Renate; Norbert Schiemann; Brückner,Hans; Petratos, Kyriacos; Acta Crystallographica Section C 59 (2003) o413–o415; doi:10.1107/S0108270103010291

data_2013531
_publ_section_title
;
 The tetrapeptide Z-Leu-Aib-Pro-Val-OBg monohydrate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o413
_journal_page_last               o415
_journal_paper_doi               10.1107/S0108270103010291
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C43 H55 N5 O8, H2 O'
_chemical_formula_moiety         'C43 H55 N5 O8, H2 O'
_chemical_formula_sum            'C43 H57 N5 O9'
_chemical_formula_weight         787.94
_chemical_name_systematic
;
(N-benzhydrylamino)carbonylmethyl
N-benzyloxycarbonyl-\a-aminoisobutyrylprolylvalinate monohydrate
;
_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
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.882(11)
_cell_length_b                   10.705(6)
_cell_length_c                   41.553(17)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.88
_cell_measurement_theta_min      13.53
_cell_volume                     4396(6)
_computing_cell_refinement       CAD-4
_computing_data_collection       'CAD-4 (Enraf--Nonius, 1989)'
_computing_data_reduction
'Xtal3.7 DIFDAT, ABSORB, ADDREF (du Bouley & Hall, 2000)'
_computing_molecular_graphics
;Xtal3.7 PIG (du Bouley & Hall, 2000),
 Xtal3.7 ORTEP (Johnson, 1976, Davenport et al., 2000),
 Setor (Evans, 1993)
;
_computing_publication_material
;Shelxl97, Xtal3.7 CIFIO, BONDLA (du Bouley & Hall, 2000),
 Platon (Spek, 2002)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'CRISP (du Bouley & Hall, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1102
_diffrn_reflns_av_sigmaI/netI    0.0980
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            7588
_diffrn_reflns_theta_full        59.94
_diffrn_reflns_theta_max         59.94
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  120
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    0.683
_exptl_absorpt_correction_T_max  .9530
_exptl_absorpt_correction_T_min  .8881
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'ABSORB (Bouley & Hall, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.516
_refine_diff_density_min         -0.241
_refine_ls_extinction_coef       0.00064(15)
_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   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     521
_refine_ls_number_reflns         3701
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.1055
_refine_ls_R_factor_gt           0.0613
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0824P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1566
_refine_ls_wR_factor_ref         0.1840
_reflns_number_gt                2471
_reflns_number_total             3701
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tr1055.cif
_cod_data_source_block           I
_cod_database_code               2013531
_cod_database_fobs_code          2013531