Sequestration of Guest Intermediates by Dalesconol Bioassembly Lines in Daldinia eschscholzii.
Zhang, Ai Hua; Liu, Wen; Jiang, Nan; Wang, Xin Lei; Wang, Gang; Xu, Qiang; Tan, Ren Xiang; Organic letters 19 (2017) 2142–2145; doi:10.1021/acs.orglett.7b00786

data_1545722
_publ_section_title
;
 Sequestration of Guest Intermediates by Dalesconol Bioassembly Lines in
 Daldinia eschscholzii.
;
_journal_issue                   8
_journal_name_full               'Organic letters'
_journal_page_first              2142
_journal_page_last               2145
_journal_paper_doi               10.1021/acs.orglett.7b00786
_journal_volume                  19
_journal_year                    2017
_chemical_formula_moiety         'C30 H20 O7'
_chemical_formula_sum            'C30 H20 O7'
_chemical_formula_weight         492.46
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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-97
_cell_angle_alpha                91.1660(10)
_cell_angle_beta                 101.4300(10)
_cell_angle_gamma                96.5690(10)
_cell_formula_units_Z            2
_cell_length_a                   7.3385(2)
_cell_length_b                   11.9720(3)
_cell_length_c                   13.1171(3)
_cell_measurement_reflns_used    4670
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      67.24
_cell_measurement_theta_min      3.72
_cell_volume                     1121.06(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker Kappa APEX Duo'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker Kappa Apex Duo'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0217
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9735
_diffrn_reflns_theta_full        64.99
_diffrn_reflns_theta_max         64.00
_diffrn_reflns_theta_min         3.72
_exptl_absorpt_coefficient_mu    0.863
_exptl_absorpt_correction_T_max  0.9110
_exptl_absorpt_correction_T_min  0.8131
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.715
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         3691
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0530
_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^)+(0.0917P)^2^+0.5339P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1567
_refine_ls_wR_factor_ref         0.1633
_reflns_number_gt                3151
_reflns_number_total             3602
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol7b00786_si_006.cif
_cod_data_source_block           cu_20130720bb_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 1545720--1545722.cif.
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               1545722