Synthesis and evaluation of potent, highly-selective, 3-aryl-piperazinone inhibitors of protein geranylgeranyltransferase-I.
Peng, Hairuo; Carrico, Dora; Thai, Van; Blaskovich, Michelle; Bucher, Cynthia; Pusateri, Erin E.; Sebti, Said M.; Hamilton, Andrew D.; Organic & biomolecular chemistry 4 (2006) 1768–1784; doi:10.1039/b517572k

data_7150433
_publ_section_title
;
 Synthesis and evaluation of potent, highly-selective,
 3-aryl-piperazinone inhibitors of protein geranylgeranyltransferase-I.
;
_journal_issue                   9
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              1768
_journal_page_last               1784
_journal_paper_doi               10.1039/b517572k
_journal_volume                  4
_journal_year                    2006
_chemical_formula_moiety         'C19 H18 N2 O3 '
_chemical_formula_sum            'C19 H18 N2 O3'
_chemical_formula_weight         322.36
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_date             'Mon Oct 10 15:14:07 2000'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90.753(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.884(1)
_cell_length_b                   5.6159(4)
_cell_length_c                   17.964(1)
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_cell_measurement_temperature    183.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     795.30(12)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      183.2
_diffrn_measurement_device       unknown
_diffrn_measurement_method       'omega scans with profile analysis'
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
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_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
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_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
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_diffrn_reflns_limit_k_min       -6
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_diffrn_reflns_limit_l_min       -21
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_diffrn_standards_decay_%        0.00
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_exptl_absorpt_correction_type   none
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_exptl_crystal_description       plate
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_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0404
_refine_ls_shift/esd_max         0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0418
_reflns_number_observed          1148
_reflns_number_total             1563
_reflns_observed_criterion       3.00
_cod_data_source_file            b517572k.txt
_cod_data_source_block           SRH463_HAMILTON_-_PENG
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 42 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        795.3(1)
_cod_original_sg_symbol_H-M      'P 21 '
_cod_original_formula_sum        'C19 H18 N2 O3 '
_cod_database_code               7150433