<i>endo</i>-(5<i>R</i>,6<i>R</i>,11<i>S</i>,12<i>S</i>)-5,6,11,12-Tetrahydro-6-hydroxy-4,11,12-trimethoxy-9,13,13-trimethyl-5-[(trimethylsilyl)oxy]-6,10-methano-8(7<i>H</i>)-benzocyclodecenone
Takenaka, Yasuyuki; Kubo, Sachiyo; Ohashi, Yuji; Nakamura, Takashi; Waizumi, Nobuaki; Horiguchi, Yoshiaki; Kuwajima, Isao; Acta Crystallographica Section C 50 (1994) 1820–1821; doi:10.1107/S0108270194007055

data_2010148
_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>-(5<i>R</i>,6<i>R</i>,11<i>S</i>,12<i>S</i>)-5,6,11,12-Tetrahydro-6-hydroxy-4,11,12-trimethoxy-9,13,13-trimethyl-5-[(trimethylsilyl)oxy]-6,10-methano-8(7<i>H</i>)-benzocyclodecenone
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1820
_journal_page_last               1821
_journal_paper_doi               10.1107/S0108270194007055
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C24 H36 O6 Si'
_chemical_formula_sum            'C24 H36 O6 Si'
_chemical_formula_weight         448.6
_chemical_name_systematic
;
endo-(5R,6R,11S,12S)-5,6,11,12-tetrahydro-6-hydroxy-4,11,12-trimethoxy-
9,13,13-trimethyl-5-[(trimethylsilyl)oxy]-6,10-methano-8(7H)-
benzocyclodecenone
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.818(2)
_cell_length_b                   30.3900(10)
_cell_length_c                   10.5707(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      30
_cell_measurement_theta_min      27.5
_cell_volume                     5081.4(8)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1989)
;
_computing_molecular_graphics
'TEXSAN (Molecular Structure Corporation, 1985)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1994)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       AFC-5
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_sigmaI/netI    0.0451
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4526
_diffrn_reflns_theta_max         62.5
_diffrn_reflns_theta_min         0
_diffrn_standards_decay_%        1.1
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.10
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.17
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.320
_refine_ls_abs_structure_Flack   0.01(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.054
_refine_ls_goodness_of_fit_obs   1.131
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     582
_refine_ls_number_reflns         4092
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.081
_refine_ls_restrained_S_obs      1.131
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_obs          0.058
_refine_ls_shift/esd_max         0.215
_refine_ls_shift/esd_mean        0.020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1035P)^2^] where P = (Fo^2^+2F~c~^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1726
_refine_ls_wR_factor_obs         0.147
_reflns_number_observed          3173
_reflns_number_total             4526
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            as1124.cif
_cod_data_source_block           C24H36O6Si
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.1035P)^2^] where P = (Fo^2^+2F~c~^2^)/3' 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^(Fo^2^)+(0.1035P)^2^] where P = (Fo^2^+2F~c~^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5081.3(8)
_cod_database_code               2010148