Isocoumarins and Benzofurans from the Mangrove Endophytic Fungus Talaromyces amestolkiae Possessing α-Glucosidase Inhibitory and Antibacterial Activities
Chen, Senhua; Liu, Yayue; Liu, Zhaoming; Cai, Ruilin; Lu, Yongjun; Huang, Xishan; She, Zhi-Gang; RSC Adv.  (2016) –; doi:10.1039/C6RA02566H

data_7224524
_publ_section_title
;
 Isocoumarins and Benzofurans from the Mangrove Endophytic Fungus
 Talaromyces amestolkiae Possessing \a-Glucosidase Inhibitory and
 Antibacterial Activities
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA02566H
_journal_year                    2016
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C11 H10 O6'
_chemical_formula_sum            'C11 H10 O6'
_chemical_formula_weight         238.19
_chemical_name_systematic
S-(--)-5,6,8-trihydroxy-4-(1?-hydroxyethyl)isocoumarin
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_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_block_doi                 10.5517/cc1kh2ty
_audit_creation_date             2015-12-17
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2015-12-28 deposited with the CCDC.
2016-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.0831(2)
_cell_length_b                   10.0442(2)
_cell_length_c                   28.1976(5)
_cell_measurement_reflns_used    11251
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      66.7210
_cell_measurement_theta_min      3.1020
_cell_volume                     2006.09(8)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            19112
_diffrn_reflns_theta_full        67.31
_diffrn_reflns_theta_max         67.31
_diffrn_reflns_theta_min         3.13
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.124
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.197
_refine_diff_density_min         -0.158
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.06(13)
_refine_ls_extinction_coef       0.0029(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         3561
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0286
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0445P)^2^+0.2540P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0722
_refine_ls_wR_factor_ref         0.0745
_reflns_number_gt                3377
_reflns_number_total             3561
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra02566h2.cif
_cod_data_source_block           aa
_cod_depositor_comments
;

2017-03-08
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_moiety     '2(C11 H10 O6)'
_cod_original_formula_sum        'C22 H20 O12'
_cod_original_formula_units_Z    4
_cod_original_formula_weight     476.38
_cod_database_code               7224524
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C29(H29), C32(H32)
2.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C19(H19), C21(H21), C31(H31)
2.c Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C1(H1A,H1B,H1C)
2.d Idealised tetrahedral OH refined as rotating group:
 O4(H4), O5(H5), O9(H9), O18(H18)
;
_olex2_submission_special_instructions 'No special instructions were received'