Synthesis of Biologically Active Natural Products, Aspergillides A and B, Entirely from Biomass Derived Platform Chemicals
Koh, Peng-Fei; Loh, Teck Peng; Green Chem.  (2015) –; doi:10.1039/C5GC00900F

data_7220488
_publ_section_title
;
 Synthesis of Biologically Active Natural Products, Aspergillides A and B,
 Entirely from Biomass Derived Platform Chemicals
;
_journal_name_full               'Green Chem.'
_journal_paper_doi               10.1039/C5GC00900F
_journal_year                    2015
_chemical_formula_sum            'C19 H35 I O4 S'
_chemical_formula_weight         486.43
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2015-04-24 deposited with the CCDC.
2015-05-18 downloaded from the CCDC.
;
_cell_angle_alpha                93.874(4)
_cell_angle_beta                 92.989(4)
_cell_angle_gamma                115.747(3)
_cell_formula_units_Z            4
_cell_length_a                   10.4883(7)
_cell_length_b                   11.9211(7)
_cell_length_c                   20.6101(14)
_cell_measurement_reflns_used    5196
_cell_measurement_temperature    103.(2)
_cell_measurement_theta_max      23.5256
_cell_measurement_theta_min      2.2368
_cell_volume                     2306.2(3)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      103.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0832
_diffrn_reflns_av_sigmaI/netI    0.0867
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            37880
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    1.497
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.929
_refine_diff_density_min         -1.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         9465
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.1032
_refine_ls_R_factor_gt           0.0584
_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^)+(0.0469P)^2^+8.7339P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1277
_refine_ls_wR_factor_ref         0.1466
_reflns_number_gt                6267
_reflns_number_total             9465
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5gc00900f2.cif
_cod_data_source_block           I
_cod_database_code               7220488