Four New Antibacterial Xanthones from the Marine-Derived Actinomycetes Streptomyces caelestis
Ling-Li Liu; Ying Xu; Zhuang Han; Yong-Xin Li; Liang Lu; Pok-Yui Lai; Jia-Liang Zhong; Xian-Rong Guo; Xi-Xiang Zhang; Pei-Yuan Qian; Marine Drugs 10 (2012) 2571–2583; doi:10.3390/md10112571

data_1548688
_publ_section_title
;
 Four New Antibacterial Xanthones from the Marine-Derived Actinomycetes
 Streptomyces caelestis
;
_journal_name_full               'Marine Drugs'
_journal_page_first              2571
_journal_page_last               2583
_journal_paper_doi               10.3390/md10112571
_journal_volume                  10
_journal_year                    2012
_chemical_formula_sum            'C30 H23 N O10'
_chemical_formula_weight         557.49
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 97.18(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.307(3)
_cell_length_b                   7.9472(16)
_cell_length_c                   24.715(5)
_cell_measurement_temperature    296(2)
_cell_volume                     2982.9(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.902
_diffrn_measured_fraction_theta_max 0.902
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0912
_diffrn_reflns_av_sigmaI/netI    0.1647
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            11429
_diffrn_reflns_theta_full        66.98
_diffrn_reflns_theta_max         66.98
_diffrn_reflns_theta_min         4.91
_exptl_absorpt_coefficient_mu    0.795
_exptl_absorpt_correction_T_max  0.9614
_exptl_absorpt_correction_T_min  0.8082
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.844
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.223
_refine_ls_extinction_coef       0.045(6)
_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   1.848
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         4797
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.848
_refine_ls_R_factor_all          0.2947
_refine_ls_R_factor_gt           0.2224
_refine_ls_shift/su_max          2.950
_refine_ls_shift/su_mean         0.224
_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          0.4653
_refine_ls_wR_factor_ref         0.5021
_reflns_number_gt                2116
_reflns_number_total             4797
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            marinedrugs-10-02571-s004.cif
_cod_data_source_block           307
_cod_original_cell_volume        2983.0(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1548688