Tripeptide Z–Aib–Aib–Hyp–OMe
Geßmann, Renate; Brückner, Hans; Kokkinidis, Michael; Acta Crystallographica Section E 57 (2001) o492–o494; doi:10.1107/S1600536801007371

data_2200282
_publ_section_title
;
 Tripeptide Z--Aib--Aib--Hyp--OMe
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o492
_journal_page_last               o494
_journal_paper_doi               10.1107/S1600536801007371
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C22 H31 N3 O7,C2 H6 O1'
_chemical_formula_moiety         'C22 H31 N3 O7,C2 H6 O1'
_chemical_formula_sum            'C24 H37 N3 O8'
_chemical_formula_weight         495.57
_chemical_name_common
;
Methyl 1-{N-[N-(benzyloxycarbonyl)-\a-aminoisobutyryl]-\a-aminoisobutyryl}-
4-hydroxypyrrolidine-2-carboxylate ethanol solvate
;
_space_group_IT_number           76
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4w'
_symmetry_space_group_name_H-M   'P 41'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.698(2)
_cell_length_b                   11.698(2)
_cell_length_c                   19.643(15)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      23.85
_cell_measurement_theta_min      12.71
_cell_volume                     2688(2)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (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) and
Xtal3.7 ORTEP (Davenport et al., 2000)
;
_computing_publication_material
'SHELXL97, and Xtal3.7 BONDLA and CIFIO (du Bouley & Hall, 2000)'
_computing_structure_refinement  'SHELXL97 (Sheldrick & Schneider, 1997)'
_computing_structure_solution    'Xtal3.7 CRISP (du Bouley & Hall, 2000)'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\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  .0523
_diffrn_reflns_av_sigmaI/netI    .0543
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5671
_diffrn_reflns_theta_full        69.95
_diffrn_reflns_theta_max         69.95
_diffrn_reflns_theta_min         -49
_diffrn_standards_decay_%        13.9
_diffrn_standards_interval_time  3600
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    .764
_exptl_absorpt_correction_T_max  .88
_exptl_absorpt_correction_T_min  .80
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(Xtal3.7 ABSORB; du Bouley & Hall, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_meas      ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .2
_refine_diff_density_max         .431
_refine_diff_density_min         -.412
_refine_ls_abs_structure_details 'assumed from synthesis'
_refine_ls_extinction_coef       .0078(13)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         2622
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          .0985
_refine_ls_R_factor_gt           .0777
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1474P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .2110
_reflns_number_gt                2018
_reflns_number_total             2622
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6053.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_Hall     'P 41'
_cod_database_code               2200282
_cod_database_fobs_code          2200282