Spiroaspertrione A, a Bridged Spirocyclic Meroterpenoid, as a Potent Potentiator of Oxacillin against Methicillin-Resistant Staphylococcus aureus from Aspergillus sp. TJ23.
He, Yan; Hu, Zhengxi; Sun, Weiguang; Li, Qin; Li, Xiao-Nian; Zhu, Hucheng; Huang, Jinfeng; Liu, Junjun; Wang, Jianping; Xue, Yongbo; Zhang, Yonghui; The Journal of organic chemistry 82 (2017) 3125–3131; doi:10.1021/acs.joc.7b00056

data_4032198
_publ_section_title
;
 Spiroaspertrione A, a Bridged Spirocyclic Meroterpenoid, as a Potent
 Potentiator of Oxacillin against Methicillin-Resistant Staphylococcus
 aureus from Aspergillus sp. TJ23.
;
_journal_issue                   6
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              3125
_journal_page_last               3131
_journal_paper_doi               10.1021/acs.joc.7b00056
_journal_volume                  82
_journal_year                    2017
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C25 H32 O5, 2/3(C H4 O)'
_chemical_formula_sum            'C25.66667 H34.66667 O5.66667'
_chemical_formula_weight         433.87
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                114.57(3)
_cell_angle_beta                 97.75(3)
_cell_angle_gamma                94.55(3)
_cell_formula_units_Z            3
_cell_length_a                   7.3400(15)
_cell_length_b                   15.440(3)
_cell_length_c                   16.480(3)
_cell_measurement_reflns_used    9428
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.22
_cell_measurement_theta_min      3.00
_cell_volume                     1663.9(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 0.963
_diffrn_measured_fraction_theta_max 0.948
_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  0.0603
_diffrn_reflns_av_unetI/netI     0.0602
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            41413
_diffrn_reflns_point_group_measured_fraction_full 0.865
_diffrn_reflns_point_group_measured_fraction_max 0.843
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.377
_diffrn_reflns_theta_min         3.000
_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    1.299
_exptl_crystal_description       prism
_exptl_crystal_F_000             702
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.140
_exptl_transmission_factor_max   0.7533
_exptl_transmission_factor_min   0.3721
_refine_diff_density_max         1.023
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details
;
 Flack x determined using 3835 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     869
_refine_ls_number_reflns         10684
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0648
_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^)+(0.1325P)^2^+0.5193P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1746
_refine_ls_wR_factor_ref         0.1779
_reflns_Friedel_coverage         0.779
_reflns_Friedel_fraction_full    0.767
_reflns_Friedel_fraction_max     0.738
_reflns_number_gt                10108
_reflns_number_total             10684
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo7b00056_si_003.cif
_cod_data_source_block           cu_zyh_hy2184_0m
_cod_depositor_comments
;
Adding full bibliography for 4032197--4032198.cif.

2020-08-12
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_moiety     '3(C25 H32 O5), 2(C H4 O)'
_cod_original_formula_sum        'C77 H104 O17'
_cod_original_formula_units_Z    1
_cod_original_formula_weight     1301.60
_cod_database_code               4032198
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.668
_shelx_estimated_absorpt_t_max   0.905
_shelx_res_checksum              69179
_shelx_hkl_checksum              46736