Structure of <i>endo</i>-(5<i>S</i>*,6<i>S</i>*,11<i>R</i>*,12<i>R</i>*)-5,6,11,12-tetrahydro-5,6-dihydroxy-4,11,12-trimethoxy-9,13,13-trimethyl-6,10-methano-8(7<i>H</i>)-benzocyclodecenone
Kamei, S.; Sakai, Y.; Ohashi, Y.; Tsuruta, K.; Horiguchi, Y.; Kuwajima, I.; Acta Crystallographica Section C 49 (1993) 1802–1804; doi:10.1107/S0108270193003968

data_2001348
_publ_section_title
;Structure of
 <i>endo</i>-(5<i>S</i>*,6<i>S</i>*,11<i>R</i>*,12<i>R</i>*)-5,6,11,12-tetrahydro-5,6-dihydroxy-4,11,12-trimethoxy-9,13,13-trimethyl-6,10-methano-8(7<i>H</i>)-benzocyclodecenone
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1802
_journal_page_last               1804
_journal_paper_doi               10.1107/S0108270193003968
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C21 H28 O6'
_chemical_formula_sum            'C21 H28 O6'
_chemical_formula_weight         376.45
_chemical_name_systematic
;
 endo-(5S^*^,6S^*^,11R^*^,12R^*^)-5,6,11,12-Tetrahydro-5,6-dihydroxy-4,11,12-
trimethoxy-9,13,13-trimethyl-6,10-methano-8(7H)-benzocyclodecenone
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.132(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.2330(8)
_cell_length_b                   8.1208(5)
_cell_length_c                   15.6685(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      26.84
_cell_volume                     1935.36(19)
_computing_cell_refinement
;
 AFC-5R Software
;
_computing_data_collection
;
 AFC-5R Software. (Molecular Structure Corporation, 1985)
;
_computing_data_reduction
;
 TEXSAN program package (Molecular Structure Corporation, 1985)
;
_computing_molecular_graphics    'ORTEP II (Johnson, 1976)'
_computing_structure_refinement
;
 TEXSAN program package
;
_computing_structure_solution    'SHELXS86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      296.15
_diffrn_measurement_device       'Rigaku AFC-5R 4-circle diffractometer'
_diffrn_measurement_method       'profile data from \q/2\q scans'
_diffrn_radiation_monochromator  Graphite
_diffrn_radiation_source         'Rigaku Denki rotating Cu anode'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.541780
_diffrn_reflns_av_R_equivalents  0.03216
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3476
_diffrn_reflns_theta_max         62.5
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        0.2
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.732
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_description       prism
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.62
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.044
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         2349
_refine_ls_R_factor_obs          0.0523
_refine_ls_shift/esd_max         0.38
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w^-1^=\s(Fo)^2^
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0648
_reflns_number_observed          2349
_reflns_number_total             3341
_reflns_observed_criterion       refl_observed_if_F_>_3.0_sigma(F)
_cod_data_source_file            as1058.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1935.4(2)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               2001348