Enantiomerically pure α-haloketals: structure and conformation of (2'<i>S</i>,4'<i>R</i>,5'<i>R</i>)-dimethyl 2'-halo-1',2',3',4'-tetrahydrospiro[1,3-dioxolane-2,1'-naphthalene]-4,5-dicarboxylates (halo = Cl, Br, I)
Ianelli, S.; Nardelli, M.; Giordano, C.; Coppi, L.; Restelli, A.; Acta Crystallographica Section C 48 (1992) 1722–1727; doi:10.1107/S0108270192005699

data_2016890
_publ_section_title
;Enantiomerically pure \a-haloketals: structure and conformation of
 (2'<i>S</i>,4'<i>R</i>,5'<i>R</i>)-dimethyl
 2'-halo-1',2',3',4'-tetrahydrospiro[1,3-dioxolane-2,1'-naphthalene]-4,5-dicarboxylates
 (halo = Cl, Br, I)
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1722
_journal_page_last               1727
_journal_paper_doi               10.1107/S0108270192005699
_journal_volume                  48
_journal_year                    1992
_chemical_formula_analytical     ' C16 H17 I O6 '
_chemical_formula_moiety         ' C16 H17 I O6 '
_chemical_formula_sum            'C16 H17 I O6'
_chemical_formula_weight         432.21
_chemical_name_systematic
;
  2'-S-Iodo-3',4'-dihydro-spiro[1,3-dioxolane-2,1'-
  (2'H)-naphthalene]-4,5-R,R-dicarboxylic Acid Dimethyl Ester
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.317(3)
_cell_length_b                   15.056(2)
_cell_length_c                   7.255(2)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      40
_cell_measurement_theta_min      26
_cell_volume                     1673.1(6)
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens-AED diffractometer'
_diffrn_measurement_method       '\q--2\q scan'
_diffrn_radiation_monochromator  Ni-filter
_diffrn_radiation_source         'standard Cu anode'
_diffrn_radiation_type           Cu-K\a~1~
_diffrn_radiation_wavelength     1.540562
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6917
_diffrn_reflns_reduction_process
;
 Standard. Lp correction. Equivalent reflections merged.
;
_diffrn_reflns_theta_max         70
_diffrn_reflns_theta_min         3
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    15.441
_exptl_absorpt_correction_type   sphere
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_description
;
 Prismatic crystals
;
_exptl_crystal_F_000             856.0
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.99
_refine_ls_extinction_method     'not applied'
_refine_ls_goodness_of_fit_obs   0.8421
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     258
_refine_ls_number_reflns         2699
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0377
_refine_ls_shift/esd_max         0.12
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/[\s^2^(F~o~)+0.005F~o~^2^]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0587
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ka1004.cif
_cod_data_source_block           3c
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-18

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=1/[\s^2^(F~o~)+0.005F~o~^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^2^(F~o~)+0.005F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1673.1(0.6)
_cod_original_sg_symbol_H-M      ' P 21 21 21 '
_cod_original_formula_sum        ' C16 H17 I O6 '
_cod_database_code               2016890