Ethynylbenzenoid metabolites of Antrodia camphorata: synthesis and inhibition of TNF expression.
Buccini, Marco; Punch, Kathryn A.; Kaskow, Belinda; Flematti, Gavin R.; Skelton, Brian W.; Abraham, Lawrence J.; Piggott, Matthew J.; Organic & biomolecular chemistry 12 (2014) 1100–1113; doi:10.1039/c3ob42333f

data_7153575
_publ_section_title
;
 Ethynylbenzenoid metabolites of Antrodia camphorata: synthesis and
 inhibition of TNF expression.
;
_journal_issue                   7
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              1100
_journal_page_last               1113
_journal_paper_doi               10.1039/c3ob42333f
_journal_volume                  12
_journal_year                    2014
_chemical_formula_moiety         'C28 H38 O8'
_chemical_formula_sum            'C28 H38 O8'
_chemical_formula_weight         502.58
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-12-08T11:38:57-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 96.872(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.5690(2)
_cell_length_b                   8.0724(2)
_cell_length_c                   17.2904(3)
_cell_measurement_reflns_used    10193
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.78
_cell_measurement_theta_min      3.9125
_cell_volume                     1326.00(5)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_molecular_graphics    'OrtepII (Johnson, C. K. (1976)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4738
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0566373922
_diffrn_orient_matrix_UB_12      0.0544698751
_diffrn_orient_matrix_UB_13      0.0043685209
_diffrn_orient_matrix_UB_21      -0.0486018183
_diffrn_orient_matrix_UB_22      -0.062699514
_diffrn_orient_matrix_UB_23      -0.0139217685
_diffrn_orient_matrix_UB_31      -0.0014772605
_diffrn_orient_matrix_UB_32      -0.0286515633
_diffrn_orient_matrix_UB_33      0.0386505289
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            30818
_diffrn_reflns_theta_full        33
_diffrn_reflns_theta_max         34.85
_diffrn_reflns_theta_min         3.92
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.92684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
        (compiled Oct 25 2010,18:11:34)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.

;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.553
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         5538
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.051
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0964P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1371
_refine_ls_wR_factor_ref         0.1514
_reflns_number_gt                3609
_reflns_number_total             5538
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3ob42333f.txt
_cod_data_source_block           mrb110xi
_cod_original_sg_symbol_Hall     '-p 2ybc'
_cod_database_code               7153575