Design, synthesis and evaluation of small molecule reactive oxygen species generators as selective Mycobacterium tuberculosis inhibitors
Harinath Chakrapani; Allimuthu T. Dharmaraja; Chem.Commun. 48 (2012) 10325–; doi:10.1039/c2cc35343a

data_7108454
_publ_section_title
;
 Design, synthesis and evaluation of small molecule reactive oxygen
 species generators as selective Mycobacterium tuberculosis inhibitors
;
_journal_coden_Cambridge         0182
_journal_name_full               Chem.Commun.
_journal_page_first              10325
_journal_paper_doi               10.1039/c2cc35343a
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C16 H14 O4'
_chemical_formula_sum            'C16 H14 O4'
_chemical_formula_weight         270.28
_chemical_melting_point          407.1(10)
_chemical_name_common            'Anthraquinone Derivative'
_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                113.766(2)
_cell_angle_beta                 90.148(2)
_cell_angle_gamma                97.772(2)
_cell_formula_units_Z            2
_cell_length_a                   6.4103(8)
_cell_length_b                   9.9437(12)
_cell_length_c                   10.5905(13)
_cell_measurement_temperature    296(2)
_cell_volume                     610.93(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0215
_diffrn_reflns_av_sigmaI/netI    0.0189
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10902
_diffrn_reflns_theta_full        28.68
_diffrn_reflns_theta_max         28.68
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    0.083
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             225
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.195
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       0.119(10)
_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   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         3103
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.514
_refine_ls_shift/su_mean         0.120
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0635P)^2^+0.1391P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1158
_reflns_number_gt                2825
_reflns_number_total             3103
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc35343a.txt
_cod_data_source_block           a1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '133-135 C' was changed to
'407.1(10)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

2018-03-15
Z value changed to be consistent with given formula
                 miguel
;
_cod_original_formula_units_Z    1
_cod_database_code               7108454