Cytotoxic alkaloids from the marine shellfish-associated fungus Aspergillus sp. XBB-4 induced by an amino acid-directed strategy
Qiu, Yi; Guo, Qi; Ran, Yan-Qin; Lan, Wen-Jian; Lam, Chi-Keung; Feng, Gong-Kan; Deng, Rong; Zhu, Xiao-Feng; Li, Hou-Jin; Chen, Liu-Ping; RSC Advances 10 (2020) 4243–4250; doi:10.1039/C9RA10306F

data_7240041
_publ_section_title
;
 Cytotoxic alkaloids from the marine shellfish-associated fungus
 Aspergillus sp. XBB-4 induced by an amino acid-directed strategy
;
_journal_issue                   8
_journal_name_full               'RSC Advances'
_journal_page_first              4243
_journal_page_last               4250
_journal_paper_doi               10.1039/C9RA10306F
_journal_volume                  10
_journal_year                    2020
_chemical_compound_source        'Marine Fungus Aspergillus sp. XBB-4'
_chemical_formula_moiety         C14H18N4O2
_chemical_formula_sum            'C14 H19 N4 O2.5'
_chemical_formula_weight         283.33
_chemical_name_systematic        'Asperdione A'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc2432v6
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2019-11-30 deposited with the CCDC.	2020-01-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.294(11)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.726(2)
_cell_length_b                   14.7975(12)
_cell_length_c                   7.8558(11)
_cell_measurement_temperature    293(2)
_cell_volume                     3223.0(6)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.966
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_unetI/netI     0.0623
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            6468
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         73.817
_diffrn_reflns_theta_min         5.644
_exptl_absorpt_coefficient_mu    0.676
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_description       'Highly oriented graphite crystal'
_exptl_crystal_F_000             1208
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Methanol'
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       0.0014(6)
_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   1.246
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     189
_refine_ls_number_reflns         3153
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.251
_refine_ls_R_factor_all          0.1384
_refine_ls_R_factor_gt           0.1196
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3293
_refine_ls_wR_factor_ref         0.3607
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2189
_reflns_number_total             3153
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ra10306f2.cif
_cod_data_source_block           p
_cod_depositor_comments          'Adding full bibliography for 7240041.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C14 H19 N4 O2.50'
_cod_database_code               7240041
_shelxl_version_number           2013-4
_shelx_res_checksum              76975