Generation of Indoles with Agrochemical Significance through Biotransformation by <i>Chaetomium globosum</i>.
Yan, Wei; Zhao, Shuang Shuang; Ye, Yong Hao; Zhang, Yang Yang; Zhang, Yue; Xu, Jia Yun; Yin, Sheng Mei; Tan, Ren Xiang; Journal of natural products 82 (2019) 2132–2137; doi:10.1021/acs.jnatprod.8b01101

data_1552609
_publ_section_title
;
 Generation of Indoles with Agrochemical Significance through
 Biotransformation by <i>Chaetomium globosum</i>.
;
_journal_issue                   8
_journal_name_full               'Journal of natural products'
_journal_page_first              2132
_journal_page_last               2137
_journal_paper_doi               10.1021/acs.jnatprod.8b01101
_journal_volume                  82
_journal_year                    2019
_chemical_formula_sum            'C25 H31 I N2 O7'
_chemical_formula_weight         598.42
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                105.623(2)
_cell_angle_beta                 97.489(2)
_cell_angle_gamma                92.541(2)
_cell_formula_units_Z            2
_cell_length_a                   7.9480(4)
_cell_length_b                   11.1134(5)
_cell_length_c                   15.8240(7)
_cell_measurement_reflns_used    9901
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      68.53
_cell_measurement_theta_min      2.93
_cell_volume                     1329.97(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18238
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        64.976
_diffrn_reflns_theta_max         64.976
_diffrn_reflns_theta_min         2.932
_exptl_absorpt_coefficient_mu    9.841
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5091
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour
;
;
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_description
;
;
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.190
_refine_diff_density_max         2.366
_refine_diff_density_min         -1.073
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         4502
_refine_ls_number_restraints     53
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0487
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0917P)^2^+1.4032P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1298
_refine_ls_wR_factor_ref         0.1315
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4269
_reflns_number_total             4502
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            np8b01101_si_002.cif
_cod_data_source_block           cu_20180323Nannong_yw1_0m_a
_cod_database_code               1552609
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.184
_shelx_estimated_absorpt_t_max   0.256
_shelx_res_checksum              53208
_shelx_hkl_checksum              6405