(<i>R</i>)-2'-Benzyloxy-5,5',6,6',7,7',8,8'-octahydro-1,1'-binaphthyl-2-ol
Abreu, Artur R.; Ramos Silva, Manuela; Pereira, Mariette M.; Bayon, J. Carles; Matos Beja, Ana; Acta Crystallographica Section E 66 (2010) o437–; doi:10.1107/S1600536810002308

data_2225079
_publ_section_title
;
 (<i>R</i>)-2'-Benzyloxy-5,5',6,6',7,7',8,8'-octahydro-1,1'-binaphthyl-2-ol
;
_journal_coeditor_code           OM2312
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o437
_journal_paper_doi               10.1107/S1600536810002308
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C27 H28 O2'
_chemical_formula_moiety         'C27 H28 O2'
_chemical_formula_sum            'C27 H28 O2'
_chemical_formula_weight         384.49
_chemical_name_systematic
;
(<i>R</i>)-2'-Benzyloxy-5,5',6,6',7,7',8,8'-octahydro-1,1'-binaphthyl-2-ol
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9871(3)
_cell_length_b                   11.6926(3)
_cell_length_c                   20.0324(5)
_cell_measurement_reflns_used    5906
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.43
_cell_measurement_theta_min      2.48
_cell_volume                     2105.06(10)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0164
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            26201
_diffrn_reflns_theta_full        25.75
_diffrn_reflns_theta_max         25.75
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS;  Sheldrick, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.116
_refine_diff_density_min         -0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         2294
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0428P)^2^+0.2705P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0935
_reflns_number_gt                1798
_reflns_number_total             2294
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2312.cif
_cod_data_source_block           I
_cod_depositor_comments
;

  Fixing disorder markup for atoms that were marked as disordered
  (_atom_site_disorder_assembly not "."), but did not have any
  alternative, and appear to be ordered in the structure 3D-display::

157c157
< O O2 0.1397(2) 0.34165(15) 0.17560(10) 0.0679(5) Uani d . 1 B .
---
> O O2 0.1397(2) 0.34165(15) 0.17560(10) 0.0679(5) Uani d . 1 . .
178,179c178,179
< C C11 0.3478(3) 0.44389(19) 0.14014(10) 0.0436(5) Uani d . 1 B .
< C C12 0.4165(3) 0.5432(2) 0.11576(11) 0.0450(6) Uani d . 1 B .
---
> C C11 0.3478(3) 0.44389(19) 0.14014(10) 0.0436(5) Uani d . 1 . .
> C C12 0.4165(3) 0.5432(2) 0.11576(11) 0.0450(6) Uani d . 1 . .
218c218
< C C17 0.3329(3) 0.6418(2) 0.10512(11) 0.0509(6) Uani d . 1 B .
---
> C C17 0.3329(3) 0.6418(2) 0.10512(11) 0.0509(6) Uani d . 1 . .
220,221c220,221
< H H18 0.1270 0.7052 0.1143 0.072 Uiso calc R 1 B .
< C C19 0.1144(3) 0.5433(2) 0.14556(12) 0.0600(7) Uani d . 1 B .
---
> H H18 0.1270 0.7052 0.1143 0.072 Uiso calc R 1 . .
> C C19 0.1144(3) 0.5433(2) 0.14556(12) 0.0600(7) Uani d . 1 . .
225c225
< H H21A -0.0377 0.2605 0.2095 0.085 Uiso calc R 1 B .
---
> H H21A -0.0377 0.2605 0.2095 0.085 Uiso calc R 1 . .
227c227
< C C22 -0.0181(3) 0.4012(2) 0.26870(13) 0.0560(7) Uani d . 1 B .
---
> C C22 -0.0181(3) 0.4012(2) 0.26870(13) 0.0560(7) Uani d . 1 . .

  NB: H16A and H16B are marked as disordered but do not have an
  alternative; therefore, the molecule is incomplete when disorder
  group 2 is selected.

  Saulius Gra\<zulis
  2014-06-17

;
_cod_database_code               2225079
_cod_database_fobs_code          2225079