Talaramide A, an Unusual Alkaloid from the Mangrove Endophytic Fungus Talaromyces sp. (HZ-YX1) as Inhibitor of Mycobacterial PknG
Chen, Senhua; He, Liqing; Dongni, Chen; Cai, Ruilin; long, yuhua; Lu, Yongjun; She, Zhi-Gang; New J. Chem. 41 (2017) 4273–4276; doi:10.1039/C7NJ00059F

data_7056098
_publ_section_title
;
 Talaramide A, an Unusual Alkaloid from the Mangrove Endophytic Fungus
 Talaromyces sp. (HZ-YX1) as Inhibitor of Mycobacterial PknG
;
_journal_issue                   11
_journal_name_full               'New J. Chem.'
_journal_page_first              4273
_journal_page_last               4276
_journal_paper_doi               10.1039/C7NJ00059F
_journal_volume                  41
_journal_year                    2017
_chemical_absolute_configuration ad
_chemical_compound_source        Fungus
_chemical_formula_moiety         'C18 H21 N O5'
_chemical_formula_sum            'C18 H21 N O5'
_chemical_formula_weight         331.36
_chemical_name_common            YX
_chemical_name_systematic        'Talaramide A'
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_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
_audit_creation_date             2016-12-13
_audit_creation_method
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_audit_update_record
;
2016-12-13 deposited with the CCDC.
2017-04-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.0090(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.79360(10)
_cell_length_b                   26.5402(2)
_cell_length_c                   7.98800(10)
_cell_measurement_reflns_used    16848
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.9810
_cell_measurement_theta_min      5.5110
_cell_volume                     1652.27(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0359
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            23998
_diffrn_reflns_theta_full        74.12
_diffrn_reflns_theta_max         74.12
_diffrn_reflns_theta_min         5.54
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.805
_exptl_absorpt_correction_T_max  0.9096
_exptl_absorpt_correction_T_min  0.7337
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(19)
_refine_ls_extinction_coef       0.00116(19)
_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   1.175
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         6581
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.175
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0460
_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^)+(0.0376P)^2^+1.6096P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1252
_refine_ls_wR_factor_ref         0.1258
_reflns_number_gt                6425
_reflns_number_total             6581
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7nj00059f2.cif
_cod_data_source_block           aa
_cod_database_code               7056098
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(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:
 C7(H7), C10(H10), C7A(H7A), C10A(H10A)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C1(H1A,H1B), C3(H3A,H3B), C9A(H9AA,H9AB), C1A(H1AB,H1AC),
 C3A(H3AA,H3AB)
2.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C6'(H6'), C5'(H5'), C4'(H4'), C2'(H2'), C3'(H3'), N1A(H1AA),
 C6A'(H6A'), C5A'(H5A'), C2A'(H2A'), C4A'(H4A'), C3A'(H3A')
2.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C12A(H12D,H12E,H12F), C11A(H11D,
 H11E,H11F)
2.e Idealised tetrahedral OH refined as rotating group:
 O2(H2), O2A(H2A)
;
_olex2_submission_special_instructions 'No special instructions were received'