Variations of the P2 group in HIV-1 protease inhibitors containing a tertiary alcohol in the transition-state mimicking scaffold.
Ekegren, Jenny K.; Gising, Johan; Wallberg, Hans; Larhed, Mats; Samuelsson, Bertil; Hallberg, Anders; Organic & biomolecular chemistry 4 (2006) 3040–3043; doi:10.1039/b606859f

data_7151262
_publ_section_title
;
 Variations of the P2 group in HIV-1 protease inhibitors containing a
 tertiary alcohol in the transition-state mimicking scaffold.
;
_journal_issue                   16
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              3040
_journal_page_last               3043
_journal_paper_doi               10.1039/b606859f
_journal_volume                  4
_journal_year                    2006
_chemical_absolute_configuration rmad
_chemical_compound_source        'synthesised by authors'
_chemical_formula_moiety         'C34 H52 Br N5 O7 '
_chemical_formula_sum            'C34 H52 Br N5 O7'
_chemical_formula_weight         722.72
_chemical_name_common
;
((1S)-1-(N'-(4-Bromo-benzyl)-N'-((2S)-2-((1S)-2,2-dimethyl-1-
methylcarbamoyl-propylcarbamoyl)-2-hydroxy-3-phenyl-propyl) -
hydrazinocarbonyl)-2,2-dimethyl-propyl)-carbamic acid methyl ester
ethanol solvate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             'October 24, 2005'
_audit_creation_method           maXus
_cell_angle_alpha                90.00
_cell_angle_beta                 108.1020(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.6340(3)
_cell_length_b                   12.1440(4)
_cell_length_c                   15.9560(8)
_cell_measurement_temperature    293(2)
_cell_volume                     1958.56(13)
_computing_data_collection       'KappaCCD (Nonius, 1999)'
_computing_data_reduction        'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0917
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8473
_diffrn_reflns_theta_full        27.40
_diffrn_reflns_theta_max         27.40
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    1.098
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_correction_T_min  0.711
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.006(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         8463
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1755
_refine_ls_R_factor_gt           0.0830
_refine_ls_shift/su_max          0.064
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0875P)^2^+1.6011P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1804
_refine_ls_wR_factor_ref         0.2307
_reflns_number_gt                4316
_reflns_number_total             8463
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b606859f.txt
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7151262