Thailandepsin A
Wang, Cheng; Cheng, Yi-Qiang; Acta Crystallographica Section E 67 (2011) o2948–o2949; doi:10.1107/S1600536811041390

data_2232532
_publ_section_title
;
 Thailandepsin A
;
_journal_coeditor_code           ZL2411
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2948
_journal_page_last               o2949
_journal_paper_doi               10.1107/S1600536811041390
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C23 H37 N3 O6 S3'
_chemical_formula_moiety         'C23 H37 N3 O6 S3'
_chemical_formula_sum            'C23 H37 N3 O6 S3'
_chemical_formula_weight         547.74
_chemical_name_common            'Thailandepsin A'
_chemical_name_systematic
;
(<i>E</i>)-(1<i>S</i>,5<i>S</i>,6<i>R</i>,9<i>S</i>,20<i>R</i>)-6-[(2<i>S</i>)-
butan-2-yl]-5-hydroxy-20-[2-(methylsulfanyl)ethyl]-2-oxa-11,12-dithia-
7,19,22-triazabicyclo[7.7.6]docosa-15-ene-3,8,18,21-tetraone
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.7747(3)
_cell_length_b                   13.2926(3)
_cell_length_c                   15.4218(4)
_cell_measurement_reflns_used    9793
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      71.2185
_cell_measurement_theta_min      3.4598
_cell_volume                     2618.76(11)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and <i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEXII area-detector'
_diffrn_measurement_method       '0.50\% \w and 0.5 \% \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0127
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            34598
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         71.71
_diffrn_reflns_theta_min         4.39
_exptl_absorpt_coefficient_mu    2.955
_exptl_absorpt_correction_T_max  0.4029
_exptl_absorpt_correction_T_min  0.3518
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2007)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.363
_refine_ls_abs_structure_details 'Flack (1983), <b>???? Friedel pairs</b>'
_refine_ls_abs_structure_Flack   0.000(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         4990
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0269
_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^)+(0.0510P)^2^+0.7593P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0711
_refine_ls_wR_factor_ref         0.0711
_reflns_number_gt                4981
_reflns_number_total             4990
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zl2411.cif
_cod_data_source_block           I
_cod_database_code               2232532
_cod_database_fobs_code          2232532