FK228 from <i>Burkholderia thailandensis</i> MSMB43
Liu, Xiang-Yang; Wang, Cheng; Cheng, Yi-Qiang; Acta Crystallographica Section E 68 (2012) o2757–o2758; doi:10.1107/S160053681203601X

data_2236407
_publ_section_title
;
 FK228 from <i>Burkholderia thailandensis</i> MSMB43
;
_journal_coeditor_code           JJ2148
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2757
_journal_page_last               o2758
_journal_paper_doi               10.1107/S160053681203601X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C24 H36 N4 O6 S2'
_chemical_formula_moiety         'C24 H36 N4 O6 S2'
_chemical_formula_sum            'C24 H36 N4 O6 S2'
_chemical_formula_weight         540.69
_chemical_name_common            FK228
_chemical_name_systematic
;
(1<i>S</i>,4<i>S</i>,7<i>Z</i>,10<i>S</i>,16<i>E</i>,21<i>R</i>)-7-
ethylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,8,20,23-
tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 92.0960(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.1085(2)
_cell_length_b                   16.2431(4)
_cell_length_c                   9.4192(2)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.77
_cell_measurement_theta_min      4.7
_cell_volume                     1392.64(5)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
;
<i>SHELXTL</i> (Sheldrick, 2008)
and <i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009)
;
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEXII area-detector'
_diffrn_measurement_method       '0.50\% \w and 0.5 \% \f scans'
_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  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0193
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            22577
_diffrn_reflns_theta_full        69.77
_diffrn_reflns_theta_max         69.77
_diffrn_reflns_theta_min         4.70
_exptl_absorpt_coefficient_mu    2.102
_exptl_absorpt_correction_T_max  0.8668
_exptl_absorpt_correction_T_min  0.6110
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Sheldrick, 2003)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.146
_refine_ls_abs_structure_details 'Flack (1983), <b>2188 Friedel pairs</b>'
_refine_ls_abs_structure_Flack   0.022(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4918
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0248
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0447P)^2^+0.2408P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0645
_refine_ls_wR_factor_ref         0.0648
_reflns_number_gt                4859
_reflns_number_total             4918
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jj2148.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     'P 2yb       '
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2236407
_cod_database_fobs_code          2236407