Structure of <i>endo</i>-(5<i>R</i>*,6<i>R</i>*,10<i>R</i>*,11<i>S</i>*)-10-(<i>tert</i>-butyldimethylsiloxy)-5,6,10,11-tetrahydro-5-hydroxy-4,11-dimethoxy-7,7,9-trimethyl-6,10-methano-(7<i>H</i>)-benzocyclononene-8-carbaldehyde
Kamei, S.; Uchida, A.; Ohashi, Y.; Seto, M.; Morihira, K.; Horiguchi, Y.; Kuwajima, I.; Acta Crystallographica Section C 49 (1993) 1201–1203; doi:10.1107/S0108270192012915

data_2001640
_publ_section_title
;Structure of
 <i>endo</i>-(5<i>R</i>*,6<i>R</i>*,10<i>R</i>*,11<i>S</i>*)-10-(<i>tert</i>-butyldimethylsiloxy)-5,6,10,11-tetrahydro-5-hydroxy-4,11-dimethoxy-7,7,9-trimethyl-6,10-methano-(7<i>H</i>)-benzocyclononene-8-carbaldehyde
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1201
_journal_page_last               1203
_journal_paper_doi               10.1107/S0108270192012915
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C26 H40 O5 Si'
_chemical_formula_sum            'C26 H40 O5 Si'
_chemical_formula_weight         460.685
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.520(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.430(4)
_cell_length_b                   10.8190(10)
_cell_length_c                   15.536(4)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28
_cell_measurement_theta_min      19
_cell_volume                     2660.9(10)
_computing_cell_refinement       'AFC4 Software'
_computing_data_collection       'AFC4 Software'
_computing_data_reduction
'PROCESS in TEXSAN program package (Molecular Structure Corporation, 1985)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'DIRDIF in TEXSAN program package'
_diffrn_ambient_temperature      296.15
_diffrn_measurement_device       'Rigaku AFC4 4-circle diffractometer'
_diffrn_measurement_method       'profile data from \q/2\q scans'
_diffrn_radiation_monochromator  Graphite
_diffrn_radiation_source         'Rigaku AFC4, Philips Cu tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.541840
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4683
_diffrn_reflns_theta_max         62.47290
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        8.3
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.0109
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.14980
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.01
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         3418
_refine_ls_R_factor_obs          0.064
_refine_ls_shift/esd_max         0.25
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w^-1^ = \s(F~o~)^2^+0.004F^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.079
_reflns_number_observed          3418
_reflns_number_total             4508
_reflns_observed_criterion       refl_observed_if_F_>_3.0_sigma(F)
_cod_data_source_file            as1027.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w^-1^ = \s(F~o~)^2^+0.004F^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(F~o~)^2^+0.004F^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2661(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2001640