<i>endo</i>-(1<i>R</i>*,9<i>R</i>*,10<i>R</i>*)-9,10-Dimethoxy-12,15,15-trimethyltricyclo[9.3.1.0^3,8^]pentadeca-3(8),11-diene-4,13-dione
Takenaka, Yasuyuki; Ono, Taizo; Uchida, Akira; Ohashi, Yuji; Furukawa, Takashi; Horiguchi, Yoshiaki; Kuwajima, Isao; Acta Crystallographica Section C 50 (1994) 556–558; doi:10.1107/S0108270193010637

data_2009588
_publ_contact_author
;
  Prof. Yuji Ohashi
  Department of Chemistry
  Tokyo Institute of Technology
  2-12-1 Ookayama, Meguro-ku, Tokyo 152, Japan
;
_publ_section_title
<i>endo</i>-(1<i>R</i>*,9<i>R</i>*,10<i>R</i>*)-9,10-Dimethoxy-12,15,15-trimethyltricyclo[9.3.1.0^3,8^]pentadeca-3(8),11-diene-4,13-dione
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              556
_journal_page_last               558
_journal_paper_doi               10.1107/S0108270193010637
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C20 H28 O4'
_chemical_formula_sum            'C20 H28 O4'
_chemical_formula_weight         332.44
_chemical_name_systematic
;
endo-(1R^*^,9R^*^,10R^*^)-9,10-Dimethoxy-12,15,15-
trimethyltricyclo[9.3.1.0^3,8^]pentadeca-3(8),11-diene-4,13-dione
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                104.80(2)
_cell_angle_beta                 109.75(2)
_cell_angle_gamma                93.23(2)
_cell_formula_units_Z            2
_cell_length_a                   8.2870(10)
_cell_length_b                   15.228(2)
_cell_length_c                   7.6790(10)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    296
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     870.9(3)
_computing_cell_refinement       AFC-4
_computing_data_collection       'AFC-4 (Rigaku Corporation, 1974)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1985)'
_computing_molecular_graphics    TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    TEXSAN
_diffrn_measurement_device       'Rigaku AFC-4 diffractometer'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3062
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        2.3
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.27
_exptl_crystal_description       plate
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   5.15
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         2111
_refine_ls_R_factor_obs          0.058
_refine_ls_shift/esd_max         0.03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/\s^2^(F)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.046
_reflns_number_observed          2111
_reflns_number_total             3062
_reflns_observed_criterion       refl_observed_if_I_>_3.0_sigma(I)
_cod_data_source_file            as1082.cif
_cod_data_source_block           TAIZO
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/\s^2^(F)' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w=1/\s^2^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        870.9(7)
_cod_database_code               2009588