Cytochalasans Produced by the Coculture of Aspergillus flavipes and Chaetomium globosum.
Wang, Wenjing; Gong, Jiaojiao; Liu, Xiaorui; Dai, Chong; Wang, Yanyan; Li, Xiao-Nian; Wang, Jianping; Luo, Zengwei; Zhou, Yuan; Xue, Yongbo; Zhu, Hucheng; Chen, Chunmei; Zhang, Yonghui; Journal of natural products 81 (2018) 1578–1587; doi:10.1021/acs.jnatprod.8b00110

data_1553360
_publ_section_title
;
 Cytochalasans Produced by the Coculture of Aspergillus flavipes and
 Chaetomium globosum.
;
_journal_issue                   7
_journal_name_full               'Journal of natural products'
_journal_page_first              1578
_journal_page_last               1587
_journal_paper_doi               10.1021/acs.jnatprod.8b00110
_journal_volume                  81
_journal_year                    2018
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C24 H35 N O5, 2(H2 O)'
_chemical_formula_sum            'C24 H39 N O7'
_chemical_formula_weight         453.56
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                115.8600(10)
_cell_angle_beta                 94.7020(10)
_cell_angle_gamma                102.4350(10)
_cell_formula_units_Z            2
_cell_length_a                   8.0540(5)
_cell_length_b                   12.5480(7)
_cell_length_c                   14.0945(8)
_cell_measurement_reflns_used    9875
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.35
_cell_measurement_theta_min      3.97
_cell_volume                     1226.37(12)
_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 0.936
_diffrn_measured_fraction_theta_max 0.903
_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  0.0254
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_Laue_measured_fraction_full 0.936
_diffrn_reflns_Laue_measured_fraction_max 0.903
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15234
_diffrn_reflns_point_group_measured_fraction_full 0.768
_diffrn_reflns_point_group_measured_fraction_max 0.736
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.910
_diffrn_reflns_theta_min         3.557
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.731
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_description       block
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.530
_exptl_crystal_size_min          0.530
_exptl_transmission_factor_max   0.3844
_exptl_transmission_factor_min   0.2703
_refine_diff_density_max         1.241
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details
;
 Flack x determined using 2628 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.14(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     593
_refine_ls_number_reflns         6970
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0559
_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^)+(0.1157P)^2^+0.6129P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1587
_refine_ls_wR_factor_ref         0.1626
_reflns_Friedel_coverage         0.629
_reflns_Friedel_fraction_full    0.599
_reflns_Friedel_fraction_max     0.568
_reflns_number_gt                6912
_reflns_number_total             6970
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            np8b00110_si_002.cif
_cod_data_source_block           cu_zyh_wwj3201_0m
_cod_database_code               1553360
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.629
_shelx_estimated_absorpt_t_max   0.698
_shelx_res_checksum              65332
_shelx_hkl_checksum              2207