Hypoxylonols C-F, Benzo[j]fluoranthenes from Hypoxylon truncatum
Fukai, Miyuki; Tsukada, Mariko; Miki, Kazuhiko; Suzuki, Toshihiro; Sugita, Takashi; Kinoshita, Kaoru; Takahashi, Kunio; Shiro, Motoo; Koyama, Kiyotaka; Journal of natural products 75 (2012) 22–25; doi:10.1021/np2004193

data_1503461
_publ_section_title
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 Hypoxylonols C-F, Benzo[j]fluoranthenes from Hypoxylon truncatum
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_journal_issue                   1
_journal_name_full               'Journal of natural products'
_journal_page_first              22
_journal_page_last               25
_journal_paper_doi               10.1021/np2004193
_journal_volume                  75
_journal_year                    2012
_chemical_absolute_configuration ad
_chemical_formula_moiety         '4(C21 H18 O5), C H4 O, 3.39(H2 O) '
_chemical_formula_sum            'C21.25 H20.69 O6.1'
_chemical_formula_weight         373.65
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 109.561(8)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   8.4841(6)
_cell_length_b                   35.0879(6)
_cell_length_c                   12.7693(9)
_cell_measurement_reflns_used    68970
_cell_measurement_temperature    153.1
_cell_measurement_theta_max      68.4
_cell_measurement_theta_min      3.7
_cell_volume                     3581.9(4)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku & RAC 2007)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_publication_material  'CrystalStructure (Rigaku & RAC 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      153.1
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.060
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            81507
_diffrn_reflns_theta_full        68.24
_diffrn_reflns_theta_max         68.24
_exptl_absorpt_coefficient_mu    0.846
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_correction_T_min  0.670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
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_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1575.80
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.11
_refine_diff_density_min         -0.33
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  6313 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.0(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     1004
_refine_ls_number_reflns         12882
_refine_ls_R_factor_gt           0.0847
_refine_ls_shift/su_max          0.0030
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1555P)^2^+1.7350P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2310
_reflns_number_gt                11477
_reflns_number_total             12882
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            np2004193_si_003.cif
_cod_data_source_block           '_Hypoxylonol_E'
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-01-01
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_cod_original_formula_sum        'C85 H82.78 O24.39 '
_cod_database_code               1503461