α-Methylene tetrazole-based peptidomimetics: synthesis and inhibition of HIV protease
Barnaby C. H. May; Andrew D. Abell; J. Chem. Soc., Perkin Trans. 1  (2002) 172–178; doi:10.1039/b109128j

data_7204281
_publ_section_title
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 \a-Methylene tetrazole-based peptidomimetics: synthesis and inhibition
 of HIV protease
;
_journal_issue                   2
_journal_name_full               'J. Chem. Soc., Perkin Trans. 1'
_journal_page_first              172
_journal_page_last               178
_journal_paper_doi               10.1039/b109128j
_journal_year                    2002
_chemical_formula_sum            'C27 H27 N5 O4'
_chemical_formula_weight         485.54
_chemical_name_common            N-Z-hPhe-[CN4]-Gly-OBn
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                83.577(2)
_cell_angle_beta                 81.897(2)
_cell_angle_gamma                76.475(2)
_cell_formula_units_Z            1
_cell_length_a                   5.0379(3)
_cell_length_b                   10.1066(7)
_cell_length_c                   12.7865(9)
_cell_measurement_temperature    160(2)
_cell_volume                     624.55(7)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      160(2)
_diffrn_measurement_method       'w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1010
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2198
_diffrn_reflns_theta_max         25.61
_diffrn_reflns_theta_min         3.23
_exptl_absorpt_coefficient_mu    0.089
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             256
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.169
_refine_diff_density_min         -0.151
_refine_diff_density_rms         0.036
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.64(158)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.064
_refine_ls_goodness_of_fit_obs   1.068
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         1867
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.062
_refine_ls_restrained_S_obs      1.067
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_obs          0.0359
_refine_ls_shift/esd_max         0.020
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0642P)^2^+0.0616P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0957
_refine_ls_wR_factor_obs         0.0898
_reflns_number_observed          1674
_reflns_number_total             1867
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b109128j.txt
_cod_data_source_block           bm
_cod_depositor_comments
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The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0642P)^2^+0.0616P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0642P)^2^+0.0616P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7204281