Glionitrin A, an antibiotic-antitumor metabolite derived from competitive interaction between abandoned mine microbes.
Park, Hyun Bong; Kwon, Hak Cheol; Lee, Chang-Ho; Yang, Hyun Ok; Journal of natural products 72 (2009) 248–252; doi:10.1021/np800606e

data_1503681
_publ_section_title
;
 Glionitrin A, an antibiotic-antitumor metabolite derived from competitive
 interaction between abandoned mine microbes.
;
_journal_issue                   2
_journal_name_full               'Journal of natural products'
_journal_page_first              248
_journal_page_last               252
_journal_paper_doi               10.1021/np800606e
_journal_volume                  72
_journal_year                    2009
_chemical_formula_moiety         'C13 H11 N3 O5 S2 '
_chemical_formula_sum            'C13 H11 N3 O5 S2'
_chemical_formula_weight         353.37
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.287(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.512(1)
_cell_length_b                   6.6024(8)
_cell_length_c                   15.970(3)
_cell_measurement_reflns_used    5612
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.1
_cell_volume                     779.3(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9969
_diffrn_measured_fraction_theta_max 0.9969
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7443
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_exptl_absorpt_coefficient_mu    0.370
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             364.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.88
_refine_diff_density_min         -0.54
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.487
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3450
_refine_ls_R_factor_gt           0.1210
_refine_ls_shift/su_max          0.0030
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.3650
_reflns_number_gt                0
_reflns_number_total             7428
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            np800606e_si_001.cif
_cod_data_source_block           '_glionitrinA-2'
_cod_original_formula_sum        'C13 H11 N3 O5 S2 '
_cod_database_code               1503681