Abyssomicin Monomers and Dimers from the Marine-Derived Streptomyces koyangensis SCSIO 5802.
Huang, Hongbo; Song, Yongxiang; Li, Xin; Wang, Xin; Ling, Chunyao; Qin, Xiangjing; Zhou, Zhenbin; Li, Qinglian; Wei, Xiaoyi; Ju, Jianhua; Journal of natural products 81 (2018) 1892–1898; doi:10.1021/acs.jnatprod.8b00448

data_1553390
_publ_section_title
;
 Abyssomicin Monomers and Dimers from the Marine-Derived Streptomyces
 koyangensis SCSIO 5802.
;
_journal_issue                   8
_journal_name_full               'Journal of natural products'
_journal_page_first              1892
_journal_page_last               1898
_journal_paper_doi               10.1021/acs.jnatprod.8b00448
_journal_volume                  81
_journal_year                    2018
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C38 H46 O12 S, 2(H2 O)'
_chemical_formula_sum            'C38 H50 O14 S'
_chemical_formula_weight         762.84
_space_group_crystal_system      hexagonal
_space_group_IT_number           171
_space_group_name_Hall           'P 62'
_space_group_name_H-M_alt        'P 62'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   13.4030(8)
_cell_length_b                   13.4030(8)
_cell_length_c                   17.8604(10)
_cell_measurement_reflns_used    4374
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.0480
_cell_measurement_theta_min      3.8330
_cell_volume                     2778.6(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  SHELXL
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SMART'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  graphite
_diffrn_measurement_method       'CCD area detector'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9136
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.604
_diffrn_reflns_theta_min         3.808
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.368
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   saddas
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       diamond
_exptl_crystal_F_000             1218
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.01(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3407
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.161
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0856P)^2^+0.1637P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1211
_refine_ls_wR_factor_ref         0.1229
_reflns_Friedel_coverage         0.865
_reflns_Friedel_fraction_full    0.948
_reflns_Friedel_fraction_max     0.916
_reflns_number_gt                3234
_reflns_number_total             3407
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            np8b00448_si_004.cif
_cod_data_source_block           1
_cod_original_cell_volume        2778.6(4)
_cod_database_code               1553390
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.875
_shelx_estimated_absorpt_t_max   0.960
_shelx_res_checksum              85767
_shelx_hkl_checksum              71181