Flavipesines A and B and Asperchalasines E-H: Cytochalasans and Merocytochalasans from <i>Aspergillus flavipes</i>.
Zhang, Xiaotian; Yang, Lu; Wang, Wenjing; Wu, Zhaodi; Wang, Jianping; Sun, Weiguang; Li, Xiao-Nian; Chen, Chunmei; Zhu, Hucheng; Zhang, Yonghui; Journal of natural products 82 (2019) 2994–3001; doi:10.1021/acs.jnatprod.9b00512

data_1552618
_publ_section_title
;
 Flavipesines A and B and Asperchalasines E-H: Cytochalasans and
 Merocytochalasans from <i>Aspergillus flavipes</i>.
;
_journal_issue                   11
_journal_name_full               'Journal of natural products'
_journal_page_first              2994
_journal_page_last               3001
_journal_paper_doi               10.1021/acs.jnatprod.9b00512
_journal_volume                  82
_journal_year                    2019
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C24 H35 N O4, H2 O'
_chemical_formula_sum            'C24 H37 N O5'
_chemical_formula_weight         419.54
_space_group_crystal_system      cubic
_space_group_IT_number           197
_space_group_name_Hall           'I 2 2 3'
_space_group_name_H-M_alt        'I 2 3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            24
_cell_length_a                   25.1308(6)
_cell_length_b                   25.1308(6)
_cell_length_c                   25.1308(6)
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.97
_cell_measurement_theta_min      2.49
_cell_volume                     15871.5(7)
_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-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_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  0.0587
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            45939
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.302
_diffrn_reflns_theta_min         2.486
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.586
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.053
_exptl_crystal_description       block
_exptl_crystal_F_000             5472
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.440
_exptl_crystal_size_min          0.160
_exptl_transmission_factor_max   0.7533
_exptl_transmission_factor_min   0.4490
_platon_squeeze_details
;
;
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details
;
 Flack x determined using 2236 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.10(5)
_refine_ls_extinction_coef       0.000048(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         5053
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0378
_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^)+(0.0680P)^2^+5.3156P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1031
_reflns_Friedel_coverage         0.858
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                4953
_reflns_number_total             5053
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            np9b00512_si_003.cif
_cod_data_source_block           cu_zyh_wgz22912_0m-sr
_cod_depositor_comments          'Adding full bibliography for 1552618.cif.'
_cod_original_cell_volume        15871.5(11)
_cod_database_code               1552618
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.758
_shelx_estimated_absorpt_t_max   0.912
_shelx_res_checksum              69989
_shelx_hkl_checksum              12053