#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000804.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2000804
_journal_name_full  'Acta Cryst.'
_journal_year  1992
_journal_volume  C48
_journal_page_first  1362
_journal_page_last  1364
_publ_section_title
;
2-(tert-Butyl)-cis-5-(p-chlorophenylthio)-trans-5-methyl-1,3-dioxolan-4-one
;
loop_
_publ_author_name
 'Beckwith, Athelstan L.J.'
 'Chai, Christina L.L.'
 'Willis, Anthony C.'
_chemical_name_systematic
;
2-(tert-butyl)-cis-5-(p-chlorophenylthio)-trans-5-methyl-1,3-dioxolan-4-one
;
_chemical_name_common  ?
_chemical_formula_moiety  'C14 H17 Cl O3 S'
_chemical_formula_sum  'C14 H17 Cl O3 S'
_chemical_formula_structural  ?
_chemical_formula_analytical  ?
_chemical_formula_weight  300.80
_chemical_melting_point  ?
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'C 2/c'
_symmetry_space_group_name_Hall  -C_2yc
loop_
_symmetry_equiv_pos_as_xyz
 +x,+y,+z
 -x,+y,1/2-z
 -x,-y,-z
 +x,-y,1/2+z
 1/2+x,1/2+y,+z
 1/2-x,1/2+y,1/2-z
 1/2-x,1/2-y,-z
 1/2+x,1/2-y,1/2+z
_cell_length_a  28.795(3)
_cell_length_b  8.8870(10)
_cell_length_c  12.1390(10)
_cell_angle_alpha  90.00000
_cell_angle_beta  103.170(10)
_cell_angle_gamma  90.00000
_cell_volume  3024.7(5)
_cell_formula_units_Z  8
_cell_measurement_reflns_used  25
_cell_measurement_theta_min  18
_cell_measurement_theta_max  22
_cell_measurement_temperature  293
_exptl_crystal_description  ?
_exptl_crystal_colour  colourless
_exptl_crystal_size_max  .29
_exptl_crystal_size_mid  .23
_exptl_crystal_size_min  .20
_exptl_crystal_density_diffrn  1.321
_exptl_crystal_density_meas  ?
_exptl_crystal_density_method  ?
_exptl_crystal_F_000  1263.89
_exptl_absorpt_coefficient_mu  0.39
_exptl_absorpt_correction_type  analytical
_exptl_absorpt_process_details  ?
_exptl_absorpt_correction_T_min  .9167
_exptl_absorpt_correction_T_max  .9379
_diffrn_ambient_temperature  293
_diffrn_radiation_type  'molybdenum K\a'
_diffrn_radiation_wavelength  .71069
_diffrn_radiation_source  xray_tube
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device  'Philips PW1100/20 diffractometer'
_diffrn_measurement_method  '\q/2\q scans'
_diffrn_reflns_number  2831
_diffrn_reflns_av_R_equivalents  .012
_diffrn_reflns_av_sigmaI/netI  .014
_diffrn_reflns_theta_min  2.4
_diffrn_reflns_theta_max  25.05
_diffrn_reflns_limit_h_min  -34
_diffrn_reflns_limit_h_max  33
_diffrn_reflns_limit_k_min  0
_diffrn_reflns_limit_k_max  10
_diffrn_reflns_limit_l_min  0
_diffrn_reflns_limit_l_max  14
_diffrn_reflns_reduction_process  perpendicular_monochr_Lp
_diffrn_standards_number  3
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time  90
_diffrn_standards_decay_%  3
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
 ? ? ?
_reflns_number_total  2687
_reflns_number_observed  1780
_reflns_observed_criterion  'refl observed if Inet > 3.00\s(Inet)'
_refine_ls_structure_factor_coef  F
_refine_ls_matrix_type  full
_refine_ls_R_factor_all  .061
_refine_ls_R_factor_obs  .031
_refine_ls_wR_factor_all  .047
_refine_ls_wR_factor_obs  .039
_refine_ls_goodness_of_fit_all  1.258
_refine_ls_goodness_of_fit_obs  1.311
_refine_ls_number_reflns  1780
_refine_ls_number_parameters  224
_refine_ls_number_restraints  0
_refine_ls_number_constraints  0
_refine_ls_hydrogen_treatment  refxyz
_refine_ls_weighting_scheme  'calc w=1/[\s^2^(F)+0.0004F^2^]'
_refine_ls_shift/esd_max  .013
_refine_ls_shift/esd_mean  .002
_refine_diff_density_max  .155
_refine_diff_density_min  -.211
_refine_ls_extinction_method  Zachariasen
_refine_ls_extinction_coef  '1.4E4(1)'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
 Cl ? .132 .159 International_Tables_Vol_IV_Table_2.2B
 S ? .11 .124 International_Tables_Vol_IV_Table_2.2B
 O ? .008 .006 International_Tables_Vol_IV_Table_2.2B
 C ? .002 .002 International_Tables_Vol_IV_Table_2.2B
 H ? 0 0 International_Tables_Vol_IV_Table_2.2B
;
 xtal ADDREF, ABSORB, SORTRF (Hall & Stewart, 1990)
;
;
xtal SIMPEL (Hall & Stewart, 1990)
;
;
xtal CRYLSQ (Hall & Stewart, 1990)
;
;
xtal (Hall & Stewart, 1990)
;
;
xtal BONDLA, CIFIO (Hall & Stewart, 1990)
;
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
 Cl -.02232(3) .16553(9) .58320(7) .0787(5) Uani ? ?
 S .12984(2) .57086(7) .43145(5) .0464(3) Uani ? ?
 O1 .15402(5) .3421(2) .31270(10)
           .0396(8) Uani ? ?
 C2 .17879(8) .2036(3) .3331(2) .0410(10)
             Uani ? ?
 O3 .18959(5) .1880(2) .45580(10)
           .0455(8) Uani ? ?
 C4 .18986(7) .3252(3) .5021(2) .0400(10)
             Uani ? ?
 C5 .17392(8) .4379(2) .4064(2) .0380(10)
             Uani ? ?
 C21 .14997(9) .0721(3) .2749(2) .0470(10)
           Uani ? ?
 C22 .10230(10)
     .0592(4) .3078(3) .072(2) Uani ? ?
 C23 .17960(10)
     -.0704(3) .3086(3) .071(2) Uani ? ?
 C24 .14280(10)
     .0967(4) .1480(3) .074(2) Uani ? ?
 O41 .20213(6) .3479(2) .60130(10)
         .0540(10)
           Uani ? ?
 C51 .21630(10)
     .5277(3) .3859(3) .0520(10)
             Uani ? ?
 C52 .08744(7) .4531(2) .4744(2) .0410(10)
           Uani ? ?
 C53 .09069(9) .4234(3) .5882(2) .0490(10)
           Uani ? ?
 C54 .05714(9) .3352(3) .6215(2) .0530(10)
           Uani ? ?
 C55 .02014(8) .2766(3) .5413(2) .0490(10)
           Uani ? ?
 C56 .01597(9) .3066(3) .4283(2) .060(2) Uani ? ?
 C57 .04937(9) .3951(3) .3951(2) .0520(10)
           Uani ? ?
 H2 .2099(8) .213(3) .313(2) .05100 Uiso ? ?
 H22A .1050(10)
     .056(4) .387(3) .09000 Uiso ? ?
 H22B .0850(10)
     -.029(4) .270(3) .09000 Uiso ? ?
 H22C .0840(10)
     .143(4) .282(3) .09000 Uiso ? ?
 H23A .2120(10)
     -.061(3) .290(3) .09000 Uiso ? ?
 H23B .1790(10)
     -.095(4) .387(3) .09000 Uiso ? ?
 H23C .1630(10)
     -.154(4) .270(3) .09000 Uiso ? ?
 H24A .1230(10)
     .190(4) .124(2) .09000 Uiso ? ?
 H24B .1270(10)
     .014(4) .110(3) .09000 Uiso ? ?
 H24C .1750(10)
     .118(3) .128(3) .09000 Uiso ? ?
 H51A .2293(9) .584(3) .450(2) .06500 Uiso ? ?
 H51B .2410(10)
     .462(3) .373(2) .06500 Uiso ? ?
 H51C .2070(10)
     .590(3) .321(2) .06500 Uiso ? ?
 H53 .1160(10)
    .469(3) .642(2) .06300 Uiso ? ?
 H54 .0599(9) .315(3) .699(2) .06300 Uiso ? ?
 H56 -.0080(10)
     .265(3) .375(2) .06300 Uiso ? ?
 H57 .0478(9) .417(3) .318(2) .06300 Uiso ? ?