Tripartin, a Histone Demethylase Inhibitor from a Bacterium Associated with a Dung Beetle Larva.
Kim, Seong-Hwan; Kwon, So Hee; Park, Seon-Hui; Lee, Jae Kyun; Bang, Hea-Son; Nam, Sang-Jip; Kwon, Hak Cheol; Shin, Jongheon; Oh, Dong-Chan; Organic letters 15 (2013) 1834–1837; doi:10.1021/ol4004417

data_1511904
_publ_section_title
;
 Tripartin, a Histone Demethylase Inhibitor from a Bacterium Associated
 with a Dung Beetle Larva.
;
_journal_issue                   8
_journal_name_full               'Organic letters'
_journal_page_first              1834
_journal_page_last               1837
_journal_paper_doi               10.1021/ol4004417
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C12 H14 Cl2 O5 S'
_chemical_formula_sum            'C12 H14 Cl2 O5 S'
_chemical_formula_weight         341.21
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_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
_cell_angle_alpha                106.487(5)
_cell_angle_beta                 103.627(4)
_cell_angle_gamma                104.156(4)
_cell_formula_units_Z            2
_cell_length_a                   8.1107(12)
_cell_length_b                   9.1475(16)
_cell_length_c                   11.4039(19)
_cell_measurement_reflns_used    4195
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      3.01
_cell_volume                     743.1(2)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7269
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.44
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.591
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             352.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.520
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     186
_refine_ls_number_reflns         3358
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0449
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0265P)^2^+0.9904P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1264
_reflns_number_gt                1810
_reflns_number_total             3358
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ol4004417_si_002.cif
_cod_data_source_block           1207
_cod_database_code               1511904