Construction of the Adamantane Core of Plukenetione-Type Polycyclic Polyprenylated Acylphloroglucinols
Ryukichi Takagi; Yuta Inoue; Katsuo Ohkata; Journal of Organic Chemistry 73 (2008) 9320–9325; doi:10.1021/jo801595y

data_4023898
_publ_contact_author_address
;
Department of Chemistry, Graduate School of Science, Hiroshima University
1-3-1 Kagamiyama, Higashi-Hiroshima 739-8526, Japan
;
_publ_contact_author_email       ' rtakagi@hiroshima-u.ac.jp '
_publ_contact_author_fax         ' +81-82-424-0747 '
_publ_contact_author_name        ' Ryukichi Takagi '
_publ_contact_author_phone       ' +81-82-424-7434 '
_publ_section_title
;
 Construction of the Adamantane Core of Plukenetione-Type
 Polycyclic Polyprenylated Acylphloroglucinols
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9320
_journal_page_last               9325
_journal_paper_doi               10.1021/jo801595y
_journal_volume                  73
_journal_year                    2008
_chemical_formula_moiety         'C17 H30 O3 '
_chemical_formula_sum            'C17 H30 O3'
_chemical_formula_weight         282.42
_chemical_melting_point          117.5(15)
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             'Thu Oct 19 16:11:14 2006'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 103.948(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.9040(6)
_cell_length_b                   8.0610(2)
_cell_length_c                   15.3390(4)
_cell_measurement_temperature    273.2
_cell_volume                     3348.5(1)
_computing_cell_refinement       Scalepack
_computing_data_collection       Denzo
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.9478
_diffrn_measured_fraction_theta_max 0.9478
_diffrn_measurement_device_type  MacScienceDIP2030
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4079
_diffrn_reflns_theta_full        27.92
_diffrn_reflns_theta_max         27.92
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.120
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       thin
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.23
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.433
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3571
_refine_ls_R_factor_gt           0.0784
_refine_ls_shift/su_max          0.1251
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.20000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.3240
_reflns_number_gt                2944
_reflns_number_total             3813
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jo801595y_si_001.cif
_cod_data_source_block           bicyclo-reduction
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '116-119' was changed to '117.5(15)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C17 H30 O3 '
_cod_database_code               4023898