Structure determinations of (<i>dl</i>)-<i>trans</i>-3-hydroxy-5-iodomethyl-2,2-diphenyltetrahydrofuran and (<i>dl</i>)-<i>trans</i>-<i>N</i>,<i>N</i>,<i>N</i>-trimethyl-(3-hydroxy-2,2-diphenyltetrahydro-5-furyl)methylammonium iodide
Frydenvang, K.; Acta Crystallographica Section C 49 (1993) 1837–1840; doi:10.1107/S0108270193003944

data_2001333
_publ_section_title
;Structure determinations of
 (<i>dl</i>)-<i>trans</i>-3-hydroxy-5-iodomethyl-2,2-diphenyltetrahydrofuran
 and
 (<i>dl</i>)-<i>trans</i>-<i>N</i>,<i>N</i>,<i>N</i>-trimethyl-(3-hydroxy-2,2-diphenyltetrahydro-5-furyl)methylammonium
 iodide
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1837
_journal_page_last               1840
_journal_paper_doi               10.1107/S0108270193003944
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C20 H26 O2 N 1+, I 1-'
_chemical_formula_sum            'C20 H26 I N O2'
_chemical_formula_weight         439.34
_chemical_melting_point          .514E-305
_chemical_name_systematic
;
(dl)-trans-N,N,N-trimethyl-(3-hydroxy-2,2-diphenyl-5-tetrahydrofuryl)-
methylammonium iodide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 96.170(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.599(2)
_cell_length_b                   9.270(3)
_cell_length_c                   19.641(4)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    122
_cell_measurement_theta_max      22.83
_cell_measurement_theta_min      19.67
_cell_volume                     1918.6(8)
_diffrn_ambient_temperature      122
_diffrn_measurement_device       'Enraf-Nonius CAD4 diffractometer'
_diffrn_measurement_method       'profile data collected by \w/2\q scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine focus Mo x-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.046
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            16243
_diffrn_reflns_theta_max         38.00
_diffrn_reflns_theta_min         1.00
_diffrn_standards_decay_%        '-4.0, corrected'
_diffrn_standards_interval_count 600
_diffrn_standards_interval_time  166.6
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.660
_exptl_absorpt_correction_T_max  0.7502
_exptl_absorpt_correction_T_min  0.3676
_exptl_absorpt_correction_type   'ABSCOR, SDP'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_description       prism
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.575
_refine_diff_density_min         -0.639
_refine_ls_goodness_of_fit_obs   2.323
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         6079
_refine_ls_R_factor_obs          0.039
_refine_ls_shift/esd_max         0.19
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+1/4(0.020F^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.052
_reflns_number_observed          6079
_reflns_number_total             10405
_reflns_observed_criterion       '> 5sigma(I)'
_cod_data_source_file            ab1063.cif
_cod_data_source_block           compound_2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_refinement_flags' value 't' changed to 'T' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (7 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_atom_site_refinement_flags' value 't' changed to 'T' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (7 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(F)+1/4(0.020F^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)+1/4(0.020F^2^)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1919.0(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C20 H26 O2 N I'
_cod_database_code               2001333