HPLC-DAD-Directed Isolation of Linearly Fused Prenylated Indole Alkaloids from a Soil-Derived <i>Aspergillus versicolor</i>.
Li, Huaqiang; Xu, Dan; Sun, Weiguang; Yang, Beiye; Li, Fengli; Liu, Mengting; Wang, Jianping; Xue, Yongbo; Hu, Zhengxi; Zhang, Yonghui; Journal of natural products 82 (2019) 2181–2188; doi:10.1021/acs.jnatprod.9b00183

data_1552622
_publ_section_title
;
 HPLC-DAD-Directed Isolation of Linearly Fused Prenylated Indole Alkaloids
 from a Soil-Derived <i>Aspergillus versicolor</i>.
;
_journal_issue                   8
_journal_name_full               'Journal of natural products'
_journal_page_first              2181
_journal_page_last               2188
_journal_paper_doi               10.1021/acs.jnatprod.9b00183
_journal_volume                  82
_journal_year                    2019
_chemical_formula_sum            'C19 H21 N O2'
_chemical_formula_weight         295.37
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 108.3250(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1378(3)
_cell_length_b                   13.0875(4)
_cell_length_c                   14.4181(4)
_cell_measurement_reflns_used    9867
_cell_measurement_temperature    150.(2)
_cell_measurement_theta_max      79.2322
_cell_measurement_theta_min      4.6748
_cell_volume                     1636.83(9)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            39082
_diffrn_reflns_theta_full        79.36
_diffrn_reflns_theta_max         79.36
_diffrn_reflns_theta_min         4.67
_exptl_absorpt_coefficient_mu    0.612
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            'light colourless'
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.189
_exptl_crystal_size_min          0.156
_refine_diff_density_max         0.229
_refine_diff_density_min         -0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         3551
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0467P)^2^+0.4395P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.0989
_reflns_number_gt                3243
_reflns_number_total             3551
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            np9b00183_si_003.cif
_cod_data_source_block           LHQ6
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               1552622
_shelx_res_checksum              75438
_shelx_hkl_checksum              28497