Angularly Prenylated Indole Alkaloids with Antimicrobial and Insecticidal Activities from an Endophytic Fungus <i>Fusarium sambucinum</i> TE-6L.
Zhang, Peng; Yuan, Xiao-Long; Du, Yong-Mei; Zhang, Huai-Bao; Shen, Guo-Ming; Zhang, Zhong-Feng; Liang, Yu-Jun; Zhao, Dong-Lin; Xu, Kuo; Journal of agricultural and food chemistry 67 (2019) 11994–12001; doi:10.1021/acs.jafc.9b05827

data_1552482
_publ_section_title
;
 Angularly Prenylated Indole Alkaloids with Antimicrobial and Insecticidal
 Activities from an Endophytic Fungus <i>Fusarium sambucinum</i> TE-6L.
;
_journal_issue                   43
_journal_name_full               'Journal of agricultural and food chemistry'
_journal_page_first              11994
_journal_page_last               12001
_journal_paper_doi               10.1021/acs.jafc.9b05827
_journal_volume                  67
_journal_year                    2019
_chemical_absolute_configuration rm
_chemical_formula_sum            'C26 H29 N3 O4'
_chemical_formula_weight         447.52
_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   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.1440(2)
_cell_length_b                   17.6831(5)
_cell_length_c                   18.5462(5)
_cell_measurement_reflns_used    9782
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.4500
_cell_measurement_theta_min      4.7820
_cell_volume                     2342.91(11)
_computing_cell_refinement       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15907
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.230
_diffrn_reflns_theta_max         67.230
_diffrn_reflns_theta_min         4.769
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.699
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89024
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.183
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details
;
 Flack x determined using 1519 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.16(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         4195
_refine_ls_number_restraints     1368
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0432
_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^)+(0.0801P)^2^+0.1765P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1190
_reflns_Friedel_coverage         0.738
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                3855
_reflns_number_total             4195
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jf9b05827_si_002.cif
_cod_data_source_block           exp_10138
_cod_depositor_comments          'Adding full bibliography for 1552482.cif.'
_cod_original_cell_volume        2342.91(12)
_cod_database_code               1552482
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.921
_shelx_estimated_absorpt_t_max   0.927
_shelx_res_checksum              74788
_shelx_hkl_checksum              92607