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_2001332
_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         'C17 H17 O2 I'
_chemical_formula_sum            'C17 H17 I O2'
_chemical_formula_weight         380.23
_chemical_melting_point          .396E-305
_chemical_name_systematic
;
(dl)-trans-3-Hydroxy-5-iodomethyl-2,2-diphenyl-tetrahydrofuran
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.18(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.764(2)
_cell_length_b                   5.768(2)
_cell_length_c                   20.129(5)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    122
_cell_measurement_theta_max      46.77
_cell_measurement_theta_min      37.97
_cell_volume                     1473.3(7)
_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 Cu x-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.070
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            4275
_diffrn_reflns_theta_max         75.0
_diffrn_reflns_theta_min         1.0
_diffrn_standards_decay_%        '-20.3, corrected'
_diffrn_standards_interval_count 300
_diffrn_standards_interval_time  166
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    17.24
_exptl_absorpt_correction_T_max  0.485
_exptl_absorpt_correction_T_min  0.076
_exptl_absorpt_correction_type
'ABSCOR, SDP (B.A. Frenz & Associates, Inc., 1982)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_description       needle
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.216
_refine_ls_goodness_of_fit_obs   1.305
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         2499
_refine_ls_R_factor_obs          0.047
_refine_ls_shift/esd_max         0.30
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+1/4(0.080F^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.063
_reflns_number_observed          2499
_reflns_number_total             3023
_reflns_observed_criterion       >3sigma(I)
_cod_data_source_file            ab1063.cif
_cod_data_source_block           Compound_1
_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 (17 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 (17 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(0.080F^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(0.080F^2^)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1473.0(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C17 H17 O2 I'
_cod_database_code               2001332