Asymmetric spiroacetalization catalysed by confined Brønsted acids.
Čorić, Ilija; List, Benjamin; Nature 483 (2012) 315–319; doi:10.1038/nature10932

data_1505005
_publ_section_title
;
 Asymmetric spiroacetalization catalysed by confined Br\/onsted acids.
;
_journal_issue                   7389
_journal_name_full               Nature
_journal_page_first              315
_journal_page_last               319
_journal_paper_doi               10.1038/nature10932
_journal_volume                  483
_journal_year                    2012
_chemical_absolute_configuration rmad
_chemical_compound_source        acetonitrile,water
_chemical_formula_moiety         'C88 H88 N O6 P2, C2 H3 N, O'
_chemical_formula_sum            'C90 H91 N2 O7 P2'
_chemical_formula_weight         1374.59
_chemical_name_systematic
;
 imido-di(3,3'-di(2,4,6-triethylphenyl)-1,1'-binaphthyl-2,2'-dioxy-phosphate)
 mono-hydrate acetonitrile solute
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_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_block_code                COC-CD-005-01
_audit_creation_date             2011-11-11
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.4764(13)
_cell_length_b                   16.426(2)
_cell_length_c                   30.614(2)
_cell_measurement_reflns_used    128802
_cell_measurement_temperature    200
_cell_measurement_theta_max      31.2999
_cell_measurement_theta_min      2.6352
_cell_volume                     7782.5(13)
_computing_cell_refinement       'DENZO (Bruker AXS, 2006)'
_computing_data_collection       'DATCOL (Bruker AXS, 2006)'
_computing_data_reduction        'DENZO (Bruker AXS, 2006)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 18.02
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker AXS Enraf-Nonius KappaCCD'
_diffrn_measurement_method       'CCD \f- and \w-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         '0.2 x 2mm^2^ focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_sigmaI/netI    0.0764
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            107767
_diffrn_reflns_theta_full        31.32
_diffrn_reflns_theta_max         31.32
_diffrn_reflns_theta_min         2.63
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_T_max  0.98148
_exptl_absorpt_correction_T_min  0.96837
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_description       block
_exptl_crystal_F_000             2924
_exptl_crystal_size_max          0.351
_exptl_crystal_size_mid          0.219
_exptl_crystal_size_min          0.182
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.10(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     960
_refine_ls_number_reflns         25375
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.1271
_refine_ls_R_factor_gt           0.0718
_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^)+(0.0470P)^2^+4.7445P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1431
_refine_ls_wR_factor_ref         0.1650
_reflns_number_gt                16444
_reflns_number_total             25375
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            6a.cif
_cod_data_source_block           6a
_cod_original_cell_volume        7782.6(14)
_cod_original_sg_symbol_Hall     'p 2ac 2ab'
_cod_original_sg_symbol_H-M      'p 21 21 21'
_cod_database_code               1505005