Practical Synthesis and Molecular Structure of a Potent Broad-Spectrum Antibacterial Isothiazoloquinolone
Hashimoto, Akihiro; Pais, Godwin C. G.; Wang, Qiuping; Lucien, Edlaine; Incarvito, Christopher D.; Deshpande, Milind; Bradbury, Barton J.; Wiles, Jason A.; Organic Process Research & Development 11 (2007) 389–; doi:10.1021/op700014t

data_1505669
_publ_section_title
;
 Practical Synthesis and Molecular Structure of a Potent Broad-Spectrum
 Antibacterial Isothiazoloquinolone
;
_journal_issue                   3
_journal_name_full               'Organic Process Research &amp; Development'
_journal_page_first              389
_journal_paper_doi               10.1021/op700014t
_journal_volume                  11
_journal_year                    2007
_chemical_formula_sum            'C18 H12 F8 N2 O7 S'
_chemical_formula_weight         552.36
_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                79.77(3)
_cell_angle_beta                 74.02(3)
_cell_angle_gamma                74.16(3)
_cell_formula_units_Z            2
_cell_length_a                   8.6649(17)
_cell_length_b                   9.1625(18)
_cell_length_c                   14.151(3)
_cell_measurement_temperature    173(2)
_cell_volume                     1032.7(4)
_computing_cell_refinement       Denzo
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        Denzo
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\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  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0551
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8913
_diffrn_reflns_theta_full        29.06
_diffrn_reflns_theta_max         29.06
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    0.276
_exptl_absorpt_correction_T_max  0.9469
_exptl_absorpt_correction_T_min  0.9096
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.776
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.566
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.262
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         5385
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.262
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0598
_refine_ls_shift/su_max          4.123
_refine_ls_shift/su_mean         0.184
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1742
_refine_ls_wR_factor_ref         0.1858
_reflns_number_gt                4065
_reflns_number_total             5385
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            op700014t-file002.cif
_cod_data_source_block           jw05
_cod_depositor_comments
;
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1032.6(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1505669