(1<i>R</i>,8<i>R</i>,11<i>R</i>)-3,3,11-Trimethyl-6,6-ethylenedioxybicyclo[6.3.0]undecan-2-one and (1<i>R</i>,2<i>R</i>,8<i>R</i>,11<i>R</i>)-3,3,11-trimethyl-6,6-ethylenedioxybicyclo[6.3.0]undecan-2-ol
Yoshinobu Inouye; Acta Crystallographica Section C 56 (2000) e361–e362; doi:10.1107/S0108270100009616

data_2011269
_publ_section_title
;(1<i>R</i>,8<i>R</i>,11<i>R</i>)-3,3,11-Trimethyl-6,6-ethylenedioxybicyclo[6.3.0]undecan-2-one
 and
 (1<i>R</i>,2<i>R</i>,8<i>R</i>,11<i>R</i>)-3,3,11-trimethyl-6,6-ethylenedioxybicyclo[6.3.0]undecan-2-ol
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e361
_journal_page_last               e362
_journal_paper_doi               10.1107/S0108270100009616
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C16 H28 O3'
_chemical_formula_sum            'C16 H28 O3'
_chemical_formula_weight         268.38
_chemical_melting_point          419.0(10)
_chemical_name_systematic
;
(1R,2R,8R,11R)-3,3,11-Trimethyl-6,6-ethylenedioxybicyclo[6.3.0]undecan-2-ol
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 116.614(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.368(3)
_cell_length_b                   16.3349(14)
_cell_length_c                   10.211(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.98
_cell_measurement_theta_min      11.58
_cell_volume                     1546.1(7)
_computing_cell_refinement       'CAD4 Software (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0128
_diffrn_reflns_av_sigmaI/netI    .0297
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4876
_diffrn_reflns_theta_max         29.98
_diffrn_reflns_theta_min         2.20
_diffrn_standards_decay_%        3.0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .077
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.153
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             592
_exptl_crystal_size_max          .70
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .20
_refine_diff_density_max         .220
_refine_diff_density_min         -.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.046
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         4647
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.045
_refine_ls_restrained_S_obs      1.064
_refine_ls_R_factor_all          .075
_refine_ls_R_factor_gt           .045
_refine_ls_shift/esd_mean        .000
_refine_ls_shift/su_max          -.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0713P)^2^+0.0858P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .127
_refine_ls_wR_factor_ref         .111
_reflns_number_gt                3562
_reflns_number_total             4647
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0352.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '418-420' was changed to '419.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '418-420' was changed to '419.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2011269
_cod_database_fobs_code          2011269