Synthesis and Anti-HCV Activity of 4-Hydroxyamino α-Pyranone Carboxamide Analogues.
Konreddy, Ananda Kumar; Toyama, Massaki; Ito, Wataru; Bal, Chandralata; Baba, Masanori; Sharon, Ashoke; ACS medicinal chemistry letters 5 (2014) 259–263; doi:10.1021/ml400432f

data_4510040
_publ_section_title
;
 Synthesis and Anti-HCV Activity of 4-Hydroxyamino \a-Pyranone Carboxamide
 Analogues.
;
_journal_issue                   3
_journal_name_full               'ACS medicinal chemistry letters'
_journal_page_first              259
_journal_page_last               263
_journal_paper_doi               10.1021/ml400432f
_journal_volume                  5
_journal_year                    2014
_chemical_formula_sum            'C19.5 H16.5 Cl1.5 N2 O4'
_chemical_formula_weight         396.02
_space_group_IT_number           2
_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                62.635(15)
_cell_angle_beta                 70.780(10)
_cell_angle_gamma                86.674(9)
_cell_formula_units_Z            4
_cell_length_a                   10.5477(9)
_cell_length_b                   14.464(2)
_cell_length_c                   14.486(2)
_cell_measurement_temperature    150(2)
_cell_volume                     1841.8(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0514
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14276
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    0.309
_exptl_absorpt_correction_T_max  0.9296
_exptl_absorpt_correction_T_min  0.9077
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         6483
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      2.644
_refine_ls_R_factor_all          0.1015
_refine_ls_R_factor_gt           0.0604
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0845P)^2^+0.7180P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1502
_refine_ls_wR_factor_ref         0.1897
_reflns_number_gt                4032
_reflns_number_total             6483
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ml400432f_si_001.cif
_cod_data_source_block           ak1
_cod_depositor_comments          'Adding full bibliography for 4510040.cif.'
_cod_original_cell_volume        1841.8(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4510040