Actinoallolides A-E, New Anti-trypanosomal Macrolides, Produced by an Endophytic Actinomycete, Actinoallomurus fulvus MK10-036.
Inahashi, Yuki; Iwatsuki, Masato; Ishiyama, Aki; Matsumoto, Atsuko; Hirose, Tomoyasu; Oshita, Jun; Sunazuka, Toshiaki; Panbangred, Watanalai; Takahashi, Yoko; Kaiser, Marcel; Otoguro, Kazuhiko; O̅mura, Satoshi; Organic letters 17 (2015) 864–867; doi:10.1021/ol5037216

data_1518654
_publ_section_title
;
 Actinoallolides A-E, New Anti-trypanosomal Macrolides, Produced by an
 Endophytic Actinomycete, Actinoallomurus fulvus MK10-036.
;
_journal_issue                   4
_journal_name_full               'Organic letters'
_journal_page_first              864
_journal_page_last               867
_journal_paper_doi               10.1021/ol5037216
_journal_volume                  17
_journal_year                    2015
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C42 H59 F3 O10'
_chemical_formula_sum            'C42 H59 F3 O10'
_chemical_formula_weight         780.92
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 100.6290(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   13.4566(3)
_cell_length_b                   8.18811(15)
_cell_length_c                   19.1862(4)
_cell_measurement_reflns_used    23189
_cell_measurement_temperature    93
_cell_measurement_theta_max      68.22
_cell_measurement_theta_min      3.34
_cell_volume                     2077.74(7)
_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      93
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24573
_diffrn_reflns_theta_full        68.22
_diffrn_reflns_theta_max         68.21
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.805
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_correction_T_min  0.760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             836.00
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.230
_refine_diff_density_min         -0.140
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  3007 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.07(9)
_refine_ls_extinction_coef       0.00078(10)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     513
_refine_ls_number_reflns         7096
_refine_ls_number_restraints     1
_refine_ls_R_factor_gt           0.0279
_refine_ls_shift/su_max          0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0299P)^2^+0.7418P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0702
_reflns_number_gt                6755
_reflns_number_total             7096
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ol5037216_si_002.cif
_cod_data_source_block           Inahashi111611
_cod_depositor_comments          'Adding full bibliography for 1518654.cif.'
_cod_database_code               1518654