Drug design based on pentaerythritol tetranitrate reductase: synthesis and antibacterial activity of Pogostone derivatives
Han, Bo; Peng, Cheng; Wang, Biao; Huang, Wei; Zhou, Jin; Tang, Xue; Chen, Yang; Org. Biomol. Chem.  (2017) –; doi:10.1039/C7OB01429E

data_7155775
_publ_section_title
;
 Drug design based on pentaerythritol tetranitrate reductase: synthesis
 and antibacterial activity of Pogostone derivatives
;
_journal_name_full               'Org. Biomol. Chem.'
_journal_paper_doi               10.1039/C7OB01429E
_journal_year                    2017
_chemical_formula_sum            'C17 H13 O4'
_chemical_formula_weight         281.27
_chemical_name_systematic
; 
 ? 
;
_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
_audit_update_record
;
2017-07-06 deposited with the CCDC.
2017-07-19 downloaded from the CCDC.
;
_cell_angle_alpha                88.053(17)
_cell_angle_beta                 77.077(18)
_cell_angle_gamma                84.50(2)
_cell_formula_units_Z            2
_cell_length_a                   6.9865(17)
_cell_length_b                   8.511(2)
_cell_length_c                   11.9757(18)
_cell_measurement_reflns_used    608
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      63.4710
_cell_measurement_theta_min      3.7950
_cell_volume                     690.8(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0575
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3842
_diffrn_reflns_theta_full        65.00
_diffrn_reflns_theta_max         65.00
_diffrn_reflns_theta_min         3.79
_exptl_absorpt_coefficient_mu    0.797
_exptl_absorpt_correction_T_max  0.9612
_exptl_absorpt_correction_T_min  0.9245
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             294
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       0.1013(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2291
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.1344
_refine_ls_R_factor_gt           0.0755
_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^)+(0.1572P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2063
_refine_ls_wR_factor_ref         0.2777
_reflns_number_gt                1105
_reflns_number_total             2291
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ob01429e2.cif
_cod_data_source_block           exp_3413
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7155775