Practical Synthesis of PC190723, an Inhibitor of the Bacterial Cell Division Protein FtsZ
Nohemy A. Sorto; Marilyn M. Olmstead; Jared T. Shaw; Journal of Organic Chemistry 75 (2010) 7946–7949; doi:10.1021/jo101720y

data_4025836
_publ_section_title
;
 Practical Synthesis of PC190723, an Inhibitor of the Bacterial Cell
 Division Protein FtsZ
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7946
_journal_page_last               7949
_journal_paper_doi               10.1021/jo101720y
_journal_volume                  75
_journal_year                    2010
_chemical_formula_moiety         'C14 H7 Cl2 F N2 O3'
_chemical_formula_sum            'C14 H7 Cl2 F N2 O3'
_chemical_formula_weight         341.12
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                63.0260(10)
_cell_angle_beta                 77.877(2)
_cell_angle_gamma                71.216(2)
_cell_formula_units_Z            2
_cell_length_a                   8.4638(11)
_cell_length_b                   9.5592(13)
_cell_length_c                   10.0336(14)
_cell_measurement_reflns_used    9224
_cell_measurement_temperature    87(2)
_cell_measurement_theta_max      30.6
_cell_measurement_theta_min      2.45
_cell_volume                     682.97(16)
_computing_cell_refinement       'SAINT (Bruker, 2010)'
_computing_data_collection       'Apex2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2010)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      87(2)
_diffrn_detector_area_resol_mean 0.833
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART Apex DUO'
_diffrn_measurement_method       \w
_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  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0230
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9949
_diffrn_reflns_theta_full        29.13
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    0.501
_exptl_absorpt_correction_T_max  0.898
_exptl_absorpt_correction_T_min  0.821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3652
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0319
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0421P)^2^+0.3458P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.0871
_reflns_number_gt                3535
_reflns_number_total             3652
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jo101720y_si_001.cif
_cod_data_source_block           mn2021
_cod_database_code               4025836