Cedranediol: a New Auxiliary for Asymmetric Homologation
Yi-Lin Song; Yu-Bo Fan; Quan-Rui Wang; Zong-Biao Ding; Feng-Gang Tao; Ming-Qin Chen; Jie Sun; Acta Crystallographica Section C 54 (1998) IUC9800027–; doi:10.1107/S0108270198099557

data_2007473
_publ_section_title
;
 Cedranediol: a New Auxiliary for Asymmetric Homologation
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9800027
_journal_paper_doi               10.1107/S0108270198099557
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          'C15 H26 O2'
_chemical_formula_moiety         'C15 H26 O2'
_chemical_formula_sum            'C15 H26 O2'
_chemical_formula_weight         238.369
_chemical_name_systematic
;
 (1R,2R,5S,7R,8R,9S)-2,6,6,8-tetramethyl
 tricyclo[5.3.1^1,7^.0^1,5^]undecane-8,9-diol
;
_space_group_IT_number           144
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 31'
_symmetry_space_group_name_H-M   'P 31'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3.00
_cell_length_a                   14.225(2)
_cell_length_b                   14.225(2)
_cell_length_c                   5.900(3)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    293.0
_cell_measurement_theta_max      10.81
_cell_measurement_theta_min      7.225
_cell_volume                     1033.9(6)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan: PROCESS (MSC)'
_computing_publication_material  'teXsan: FINISH (MSC)'
_computing_structure_refinement  'teXsan: LS (MSC)'
_computing_structure_solution    SHELXS86
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       'Omega/2-theta scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1838
_diffrn_reflns_theta_max         27.5058
_diffrn_standards_decay_%        1.71
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.957
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.1485
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             396.0
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.15910
_refine_diff_density_min         -0.14750
_refine_ls_extinction_coef       9.531126e-6
_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_obs   1.410
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         1264
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          .0400
_refine_ls_shift/esd_max         0.0020
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         .0430
_reflns_number_gt                1264
_reflns_number_total             1585
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0041.cif
_cod_data_source_block           cedranediol
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 43 times.

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

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 31       '
_cod_database_code               2007473