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#$Date: 2023-11-10 21:21:08 +0200 (Fri, 10 Nov 2023) $
#$Revision: 287519 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/31/2003174.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_2003174
loop_
_publ_author_name
'R. Retoux'
'L. Girodier'
'F. Rouessac'
_publ_section_title
;
(-)-(S,S)-[alpha]-Phenyl-2-(p-tolylsulfinyl)-3-furanmethanol
;
_journal_coeditor_code           PA1114
_journal_issue                   1
_journal_name_full               'Acta Crystallographica C'
_journal_page_first              146
_journal_page_last               148
_journal_paper_doi               10.1107/S0108270194006050
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C18 H16 O3 S'
_chemical_formula_weight         312.37
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 102.849(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.2513(8)
_cell_length_b                   10.5006(13)
_cell_length_c                   9.3090(8)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.8
_cell_measurement_theta_min      14.1
_cell_volume                     786.37(14)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.205
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.722
_exptl_crystal_size_mid          0.523
_exptl_crystal_size_min          0.323
_refine_diff_density_max         0.222
_refine_diff_density_min         -0.168
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.00(5)
_refine_ls_extinction_coef       0.0235(41)
_refine_ls_extinction_method     'SHELXL (Sheldrick, 1994)'
_refine_ls_shift/esd_max         -0.004
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2003174
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
S 1 .07295(4) .05817(3) .52006(3) .03954(9)
O1 1 .1839(2) .16781(14) .50422(14) .0564(3)
O2 1 -.1703(2) .22078(12) .55000(13) .0533(3)
O3 1 -.3894(2) -.14417(12) .3441(2) .0528(3)
C1 1 .0931(2) .02814(13) .71234(15) .0384(3)
C2 1 .0284(2) -.0845(2) .7536(2) .0529(4)
C3 1 .0457(2) -.1104(2) .9014(2) .0570(4)
C4 1 .1301(2) -.0273(2) 1.0094(2) .0485(3)
C5 1 .1946(2) .0838(2) .9652(2) .0518(4)
C6 1 .1772(2) .1124(2) .8168(2) .0483(3)
C7 1 .1544(3) -.0576(3) 1.1706(2) .0702(6)
C8 1 -.1329(2) .11340(15) .4803(2) .0401(3)
C9 1 -.2698(2) .0628(2) .39027(13) .0381(2)
C10 1 -.4039(2) .1446(2) .4063(2) .0532(4)
C11 1 -.3377(3) .2365(2) .5014(2) .0599(5)
C12 1 -.2790(2) -.05633(13) .2992(2) .0374(3)
C13 1 -.3331(2) -.03146(14) .1344(2) .0388(3)
C14 1 -.2717(2) .0723(2) .0714(2) .0553(4)
C15 1 -.3086(3) .0893(2) -.0808(2) .0704(6)
C16 1 -.4093(3) .0026(3) -.1714(2) .0753(7)
C17 1 -.4729(3) -.0993(3) -.1090(3) .0742(7)
C18 1 -.4350(2) -.1178(2) .0428(2) .0544(4)
H1 1 -.0305(28) -.1356(23) .6801(22) .080(2)
H2 1 .0018(33) -.1849(14) .9244(32) .080(2)
H3 1 .2588(28) .1453(21) 1.0350(24) .080(2)
H4 1 .2208(33) .1902(13) .7932(33) .080(2)
H5 1 .2639(13) -.0712(18) 1.2333(23) .080(2)
H6 1 .1662(25) .0213(13) 1.2371(21) .080(2)
H7 1 .0925(21) -.1345(11) 1.1712(22) .080(2)
H8 1 -.5250(9) .1386(30) .3536(26) .080(2)
H9 1 -.3848(31) .3050(18) .5510(27) .080(2)
H10 1 -.1719(15) -.0928(25) .3228(29) .080(2)
H11 1 -.3178(27) -.1969(23) .3990(27) .080(2)
H12 1 -.2113(30) .1408(20) .1346(27) .080(2)
H13 1 -.2684(32) .1720(16) -.1275(30) .080(2)
H14 1 -.4584(29) .0091(27) -.2792(6) .080(2)
H15 1 -.5441(29) -.1595(20) -.1608(29) .080(2)
H16 1 -.4836(33) -.1853(20) .0907(30) .080(2)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
S S 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.1246 0.123
C C 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0033 0.001
O O 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0106 0.006
H H 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0000 0.000
_cod_duplicate_entry 2000008
