A comparative study on the experimentally derived electron densities of three protease inhibitor model compounds
Grabowsky, Simon; Pfeuffer, Thomas; Morgenroth, Wolfgang; Paulmann, Carsten; Schirmeister, Tanja; Luger, Peter; Organic & Biomolecular Chemistry 6 (2008) 2295–2307; doi:10.1039/b802831a

data_7150904
_publ_contact_author
;
  Prof. Dr. Tanja Schirmeister
  Pharmazeutische Chemie
  Institut f\"ur Pharmazie und Lebensmittelchemie
  Universit\"at W\"urzburg
  Am Hubland
  97074 W\"urzburg
  Germany
;
_publ_section_title
;
 A comparative study on the experimentally derived electron densities
 of three protease inhibitor model compounds
;
_journal_issue                   13
_journal_name_full               'Organic &amp; Biomolecular Chemistry'
_journal_page_first              2295
_journal_page_last               2307
_journal_paper_doi               10.1039/b802831a
_journal_volume                  6
_journal_year                    2008
_chemical_formula_moiety         'C12 H12 N2 O6'
_chemical_formula_sum            'C12 H12 N2 O6'
_chemical_formula_weight         280.24
_chemical_name_common            'substituted aziridine'
_space_group_IT_number           2
_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
_cell_angle_alpha                105.984(7)
_cell_angle_beta                 106.137(12)
_cell_angle_gamma                107.137(9)
_cell_formula_units_Z            4
_cell_length_a                   8.013(2)
_cell_length_b                   13.312(3)
_cell_length_c                   13.652(2)
_cell_measurement_reflns_used    3262
_cell_measurement_temperature    9
_cell_measurement_theta_max      34.83
_cell_measurement_theta_min      17.5
_cell_volume                     1231.4(5)
_computing_cell_refinement       'XDS Kabsch, W. J. Appl. Cryst. 26, 795 (1993)'
_computing_data_collection       'XDS Kabsch, W. J. Appl. Cryst. 26, 795 (1993)'
_computing_data_reduction        'XDS Kabsch, W. J. Appl. Cryst. 26, 795 (1993)'
_computing_molecular_graphics    'Koritsanszky et al, (2003)'
_computing_publication_material  'Koritsanszky et al, (2003)'
_computing_structure_refinement  'Koritsanszky et al, (2003)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      9
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.843
_diffrn_measurement_device       'MarCCD 165 detector'
_diffrn_measurement_method       \f
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.56000
_diffrn_reflns_av_R_equivalents  0.0670
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            163095
_diffrn_reflns_theta_full        20.49
_diffrn_reflns_theta_max         34.83
_diffrn_reflns_theta_min         1.33
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.854
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     612
_refine_ls_number_reflns         15926
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0271
_refine_ls_shift/su_max          0.0000002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'calc w1=1/[s^2^(Fo)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0241
_reflns_number_gt                15926
_reflns_number_total             18463
_reflns_threshold_expression     >3sigma(I)
_cod_data_source_file            b802831a.txt
_cod_data_source_block           C12H12N2O6
_cod_database_code               7150904