Racemic 7-oxabicyclo[2.2.1]heptane-5-<i>exo</i>-iodo-6-<i>endo</i>-hydroxy-2-<i>endo</i>-carboxylic acid-γ-lactone
Smith, Graham; Bott, Raymond C.; Jenkins, Ian D.; Wermuth, Urs D.; Acta Crystallographica Section E 57 (2001) o806–o808; doi:10.1107/S1600536801012661

data_2200478
_publ_section_title
;Racemic
 7-oxabicyclo[2.2.1]heptane-5-<i>exo</i>-iodo-6-<i>endo</i>-hydroxy-2-<i>endo</i>-carboxylic
 acid-\g-lactone
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o806
_journal_page_last               o808
_journal_paper_doi               10.1107/S1600536801012661
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C7 H7 I O3'
_chemical_formula_moiety         'C7 H7 I O3'
_chemical_formula_sum            'C7 H7 I O3'
_chemical_formula_weight         266.04
_chemical_melting_point          430.2(3)
_chemical_name_systematic
;
racemic 7-oxabicyclo[2.2.1]heptane-5-exo-iodo-6-endo-hydroxy-2-endo-
carboxylic acid-\g-lactone
;
_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                90.00
_cell_angle_beta                 106.934(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.9896(11)
_cell_length_b                   15.5307(15)
_cell_length_c                   8.8471(11)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      20.0
_cell_measurement_theta_min      19.5
_cell_volume                     787.3(2)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software '
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1999a)
;
_computing_data_reduction
'TEXSAN for Windows (Molecular Structure Corporation, 1999b)'
_computing_molecular_graphics    'PLATON for Windows (Spek, 1999)'
_computing_publication_material  'TEXSAN for Windows'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full .988
_diffrn_measured_fraction_theta_max .988
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  'graphite '
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .024
_diffrn_reflns_av_sigmaI/netI    .0253
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2170
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.62
_diffrn_standards_decay_%        1.21
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.02
_exptl_absorpt_correction_T_max  .4331
_exptl_absorpt_correction_T_min  .3785
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details
'TEXSAN for Windows (Molecular Structure Corporation, 1999b)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.244
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             504
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .25
_refine_diff_density_max         .43
_refine_diff_density_min         -.35
_refine_ls_extinction_coef       .0208(9)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1787
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          .0396
_refine_ls_R_factor_gt           .0286
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0265P)^2^+2.3302P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0772
_reflns_number_gt                1470
_reflns_number_total             1787
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6048.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '430--430.5 ' was changed to
'430.2(3)' - the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '430--430.5 ' was changed to
'430.2(3)' - the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2200478
_cod_database_fobs_code          2200478