2-(<i>tert</i>-Butyl)-<i>cis</i>-5-(<i>p</i>-chlorophenylthio)-<i>trans</i>-5-methyl-1,3-dioxolan-4-one
Beckwith, A. L. J.; Chai, C. L. L.; Willis, A. C.; Acta Crystallographica Section C 48 (1992) 1362–1364; doi:10.1107/S0108270192004165

data_2000804
_publ_contact_author
;
      Dr Anthony C. Willis
      Research School of Chemistry
      Austalian National University
      GPO Box 4
      Canberra, A.C.T.
      Australia    2601
;
_publ_section_title
2-(<i>tert</i>-Butyl)-<i>cis</i>-5-(<i>p</i>-chlorophenylthio)-<i>trans</i>-5-methyl-1,3-dioxolan-4-one
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1362
_journal_page_last               1364
_journal_paper_doi               10.1107/S0108270192004165
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C14 H17 Cl O3 S'
_chemical_formula_sum            'C14 H17 Cl O3 S'
_chemical_formula_weight         300.80
_chemical_name_systematic
;
2-(tert-butyl)-cis-5-(p-chlorophenylthio)-trans-5-methyl-1,3-dioxolan-4-one
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                90.00000
_cell_angle_beta                 103.170(10)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            8
_cell_length_a                   28.795(3)
_cell_length_b                   8.8870(10)
_cell_length_c                   12.1390(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      22
_cell_measurement_theta_min      18
_cell_volume                     3024.7(5)
_computing_cell_refinement       'Philips PW1100/20 software 1976'
_computing_data_collection       'Philips PW1100/20 software 1976'
_computing_data_reduction
;
 xtal ADDREF, ABSORB, SORTRF (Hall & Stewart, 1990)
;
_computing_molecular_graphics
;
xtal (Hall & Stewart, 1990)
;
_computing_publication_material
;
xtal BONDLA, CIFIO (Hall & Stewart, 1990)
;
_computing_structure_refinement
;
xtal CRYLSQ (Hall & Stewart, 1990)
;
_computing_structure_solution
;
xtal SIMPEL (Hall & Stewart, 1990)
;
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Philips PW1100/20 diffractometer'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           'molybdenum K\a'
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .012
_diffrn_reflns_av_sigmaI/netI    .014
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2831
_diffrn_reflns_reduction_process perpendicular_monochr_Lp
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.4
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.39
_exptl_absorpt_correction_T_max  .9379
_exptl_absorpt_correction_T_min  .9167
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_F_000             1263.89
_exptl_crystal_size_max          .29
_exptl_crystal_size_mid          .23
_exptl_crystal_size_min          .20
_refine_diff_density_max         .155
_refine_diff_density_min         -.211
_refine_ls_extinction_coef       1.4E4(1)
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_all   1.258
_refine_ls_goodness_of_fit_obs   1.311
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     224
_refine_ls_number_reflns         1780
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .061
_refine_ls_R_factor_obs          .031
_refine_ls_shift/esd_max         .013
_refine_ls_shift/esd_mean        .002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/[\s^2^(F)+0.0004F^2^]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .047
_refine_ls_wR_factor_obs         .039
_reflns_number_observed          1780
_reflns_number_total             2687
_reflns_observed_criterion       'refl observed if Inet > 3.00\s(Inet)'
_cod_data_source_file            hl1010.cif
_cod_data_source_block           CC2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[\s^2^(F)+0.0004F^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)+0.0004F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_Hall     -C_2yc
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2000804