17-Hydroxybrevianamide N and Its N1-Methyl Derivative, Quinazolinones from a Soft-Coral-Derived <i>Aspergillus</i> sp. Fungus: 13<i>S</i> Enantiomers as the True Natural Products.
Xu, Wei-Feng; Chao, Rong; Hai, Yang; Guo, Yang-Yang; Wei, Mei-Yan; Wang, Chang-Yun; Shao, Chang-Lun; Journal of natural products  (2021) –; doi:10.1021/acs.jnatprod.1c00098

data_1561309
_publ_section_title
;
 17-Hydroxybrevianamide N and Its N1-Methyl Derivative, Quinazolinones
 from a Soft-Coral-Derived <i>Aspergillus</i> sp. Fungus: 13<i>S</i>
 Enantiomers as the True Natural Products.
;
_journal_name_full               'Journal of natural products'
_journal_paper_doi               10.1021/acs.jnatprod.1c00098
_journal_year                    2021
_chemical_formula_sum            'C18 H13 N3 O4'
_chemical_formula_weight         335.31
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 131.76(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.705(4)
_cell_length_b                   8.3362(5)
_cell_length_c                   20.825(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3199.2(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            6047
_diffrn_reflns_theta_full        67.21
_diffrn_reflns_theta_max         67.21
_diffrn_reflns_theta_min         4.36
_exptl_absorpt_coefficient_mu    0.841
_exptl_absorpt_correction_T_max  0.9132
_exptl_absorpt_correction_T_min  0.9059
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.550
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.180
_refine_ls_extinction_coef       0.0010(5)
_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   1.711
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         2860
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.711
_refine_ls_R_factor_all          0.1595
_refine_ls_R_factor_gt           0.1284
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3730
_refine_ls_wR_factor_ref         0.4346
_reflns_number_gt                1968
_reflns_number_total             2860
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            np1c00098_si_002.cif
_cod_data_source_block           exp_10835
_cod_original_cell_volume        3199.4(7)
_cod_database_code               1561309