#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/37/2003711.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2003711
loop_
_publ_author_name
'Adams, H.'
'Bailey, N. A.'
'Jones, D. N.'
'Aversa, M. C.'
'Bonaccorsi, P.'
'Giannetto, P.'
_publ_section_title
;
 An Enantiopure Isobornylsulfinylcyclohexene Derivative,
 C₁₉H₃₀O₅S
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1357
_journal_page_last               1359
_journal_paper_doi               10.1107/S0108270195000746
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C19 H30 O5 S'
_chemical_formula_weight         370.51
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.755(5)
_cell_length_b                   7.068(7)
_cell_length_c                   40.62(5)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    288
_cell_measurement_theta_max      7
_cell_measurement_theta_min      2
_cell_volume                     1939(3)
_diffrn_measurement_device       'Nicolet R3'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            3655
_diffrn_reflns_theta_max         20
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  300
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.183
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_description       Block
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_exptl_crystal_size_rad          0.4?
_refine_diff_density_max         0.55
_refine_diff_density_min         -0.51
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.710
_refine_ls_hydrogen_treatment    'refxyz using a riding mode'
_refine_ls_number_parameters     226
_refine_ls_number_reflns         1567
_refine_ls_R_factor_obs          0.0766
_refine_ls_shift/esd_max         0.013
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.0773
_reflns_number_observed          1567
_reflns_number_total             2241
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            na1130.cif
_cod_data_source_block           na1130a
_cod_original_formula_sum        'C19 H30 O5 S1'
_cod_database_code               2003711
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,-y,1/2+z
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
S(1) .5183(5) .8788(3) .3572(1) .078(1)
O(1) .7218(13) .8751(12) .3419(2) .132(4)
O(2) .3270(11) .4195(9) .2796(1) .077(3)
O(3) -.1132(11) .2478(10) .3008(2) .101(3)
O(4) .1451(10) .0464(10) .3015(1) .075(3)
O(5) .9436(10) 1.0385(13) .3896(3) .158(5)
C(1) .4017(15) .6575(13) .3492(2) .062(4)
C(2) .2019(14) .6315(14) .3632(2) .077(4)
C(3) .0713(14) .5092(14) .3405(3) .084(4)
C(4) .1839(13) .3320(12) .3305(2) .061(4)
C(5) .3760(14) .3782(14) .3123(2) .067(4)
C(6) .4848(17) .5453(12) .3265(2) .068(4)
C(7) .0498(16) .2092(14) .3083(2) .072(4)
C(8) .0416(18) -.0763(14) .2800(2) .099(5)
C(9) .5584(14) .8529(12) .4009(2) .060(3)
C(10) .6152(12) 1.0359(11) .4169(2) .047(3)
C(11) .4506(14) 1.1807(12) .4180(2) .072(4)
C(12) .5125(18) 1.3165(13) .4459(2) .088(5)
C(13) .7112(19) 1.2341(14) .4570(2) .086(5)
C(14) .8566(19) 1.2799(17) .4280(3) .112(6)
C(15) .7853(14) 1.1466(15) .4020(3) .089(4)
C(16) .674(2) 1.0232(15) .4543(2) .100(5)
C(17) .867(3) .9131(18) .4595(3) .236(11)
C(18) .514(3) .9474(18) .4753(3) .254(14)
C(19) .476(3) .387(2) .2565(2) .148(7)
H(O5) .8996 .9633 .3713 .195
H(2A) .2131 .5905 .3842 .096
H(2B) .1408 .7532 .3659 .096
H(3A) .0374 .5802 .3211 .104
H(3B) -.0473 .4738 .3519 .104
H(4) .2193 .2650 .3502 .089
H(5) .4621 .2707 .3142 .082
H(6) .6169 .5721 .3191 .078
H(8A) .1163 -.1905 .2770 .096
H(8B) .0233 -.0151 .2591 .096
H(8C) -.0852 -.1063 .2893 .096
H(9A) .6626 .7627 .4043 .067
H(9B) .4387 .8074 .4108 .067
H(11A) .4406 1.2470 .3974 .082
H(11B) .3263 1.1214 .4230 .082
H(12A) .4178 1.3152 .4636 .111
H(12B) .5278 1.4434 .4379 .111
H(13) .7584 1.2768 .4780 .093
H(14A) .9915 1.2543 .4340 .146
H(14B) .8447 1.4093 .4211 .146
H(15) .7354 1.2096 .3827 .120
H(17A) .9675 .9628 .4452 .060
H(17B) .8457 .7818 .4546 .060
H(17C) .9087 .9257 .4820 .060
H(18A) .5201 .8117 .4754 .147
H(18B) .3877 .9869 .4668 .147
H(18C) .5291 .9941 .4973 .147
H(19A) .4294 .4219 .2350 .161
H(19B) .5106 .2552 .2565 .161
H(19C) .5902 .4612 .2619 .161
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O(1) S(1) C(1) 108.2(5) yes
C(1) S(1) C(9) 99.0(4) yes
C(7) O(4) C(8) 114.4(8) yes
S(1) C(1) C(6) 117.4(8) yes
C(1) C(2) C(3) 111.3(8) yes
C(3) C(4) C(5) 112.2(7) yes
C(5) C(4) C(7) 109.6(7) yes
O(2) C(5) C(6) 108.4(7) yes
C(1) C(6) C(5) 121.6(10) yes
O(3) C(7) C(4) 124.8(9) yes
S(1) C(9) C(10) 112.2(6) yes
C(9) C(10) C(15) 117.8(7) yes
C(9) C(10) C(16) 115.7(7) yes
C(15) C(10) C(16) 103.1(8) yes
C(11) C(12) C(13) 102.5(8) yes
C(12) C(13) C(16) 101.9(9) yes
C(13) C(14) C(15) 101.5(9) yes
O(5) C(15) C(14) 110.4(9) yes
C(10) C(16) C(13) 93.2(7) yes
C(13) C(16) C(17) 110.2(11) yes
C(13) C(16) C(18) 116.0(10) yes
O(1) S(1) C(9) 105.5(4) yes
C(5) O(2) C(19) 115.7(8) yes
S(1) C(1) C(2) 116.3(7) yes
C(2) C(1) C(6) 125.0(9) yes
C(2) C(3) C(4) 109.6(8) yes
C(3) C(4) C(7) 108.9(8) yes
O(2) C(5) C(4) 107.7(7) yes
C(4) C(5) C(6) 113.3(7) yes
O(3) C(7) O(4) 126.4(9) yes
O(4) C(7) C(4) 108.6(8) yes
C(9) C(10) C(11) 114.2(7) yes
C(11) C(10) C(15) 102.7(7) yes
C(11) C(10) C(16) 101.1(7) yes
C(10) C(11) C(12) 104.2(8) yes
C(12) C(13) C(14) 104.5(8) yes
C(14) C(13) C(16) 104.7(9) yes
O(5) C(15) C(10) 116.0(9) yes
C(10) C(15) C(14) 106.6(9) yes
C(10) C(16) C(17) 112.0(9) yes
C(10) C(16) C(18) 113.3(11) yes
C(17) C(16) C(18) 111.1(11) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
S(1) O(1) 1.510(9) yes
S(1) C(9) 1.802(8) yes
O(2) C(19) 1.395(16) yes
O(4) C(7) 1.347(13) yes
O(5) H(O5) 0.96 yes
C(1) C(2) 1.476(14) yes
C(2) C(3) 1.542(14) yes
C(4) C(5) 1.529(13) yes
C(5) C(6) 1.507(13) yes
C(10) C(11) 1.512(12) yes
C(10) C(16) 1.575(13) yes
C(12) C(13) 1.531(17) yes
C(13) C(16) 1.516(15) yes
C(16) C(17) 1.54(2) yes
O(1) O(5) 2.708(12) yes
S(1) C(1) 1.781(10) yes
O(2) C(5) 1.399(10) yes
O(3) C(7) 1.175(13) yes
O(4) C(8) 1.416(12) yes
O(5) C(15) 1.407(13) yes
C(1) C(6) 1.341(13) yes
C(3) C(4) 1.520(13) yes
C(4) C(7) 1.545(13) yes
C(9) C(10) 1.498(11) yes
C(10) C(15) 1.516(13) yes
C(11) C(12) 1.544(13) yes
C(13) C(14) 1.567(16) yes
C(14) C(15) 1.498(16) yes
C(16) C(18) 1.48(2) yes
O(1) H(O5) 1.81 yes
