#------------------------------------------------------------------------------
#$Date: 2025-08-19 01:52:38 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301791 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/20/2002098.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_2002098
loop_
_publ_author_name
'Rodier, N.'
'Khodadad, P.'
'Postel, D.'
'Villa, P.'
'Ronco, G.'
'Julien, R.'
_publ_section_title
;
 Désoxy-l N,N-diméthyldithiocarbamoyl-1
 di-O-isopropylidène-2,3:4,5 xylitol
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              159
_journal_page_last               161
_journal_paper_doi               10.1107/S0108270192008606
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C14 H25 N O4 S2'
_chemical_formula_weight         335.49
_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                   5.6878(8)
_cell_length_b                   11.650(2)
_cell_length_c                   26.210(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      34.62
_cell_measurement_theta_min      16.11
_cell_volume                     1736.7(4)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1711
_diffrn_reflns_theta_max         65
_diffrn_standards_decay_%        2.4
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.85
_exptl_absorpt_correction_T_max  1.245
_exptl_absorpt_correction_T_min  0.682
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Incolore
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_description       Parallélépipède
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.17(4)
_refine_diff_density_min         -0.19(4)
_refine_ls_extinction_coef       8.7E-7(6)
_refine_ls_extinction_method     'Stout & Jensen (1968)'
_refine_ls_goodness_of_fit_obs   1.295
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     266
_refine_ls_number_reflns         1563
_refine_ls_R_factor_obs          0.035
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef 'F, programme \`a matrice compl\`ete'
_refine_ls_weighting_details     'w = 1/{[F²+2Fσ(F)]^1/2^-F}²+5'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.036
_reflns_number_observed          1563
_reflns_number_total             1711
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            pa1011.cif
_cod_data_source_block           pa1011_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'empirique' was replaced
with 'empirical' value.

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

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/{[F^2^+2F\s(F)]^1/2^-F}^2^+5'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/{[F^2^+2F\s(F)]^1/2^-F}^2^+5'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1736.7(7)
_cod_database_code               2002098
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C(1) .6179(7) -.1193(3) .05700(10)
O(2) .8684(5) -.1315(2) .06100(10)
C(3) .9540(7) -.0253(4) .0817(2)
C(4) .7588(7) .0081(3) .11790(10)
O(5) .5547(4) -.0321(2) .09250(10)
C(6) .7379(7) .1360(3) .12880(10)
O(7) .7196(5) .2024(2) .08357(9)
C(8) .5384(7) .2869(4) .08990(10)
O(9) .4770(5) .2830(2) .14292(9)
C(10) .5226(7) .1686(3) .15960(10)
C(11) .5743(7) .1679(3) .21680(10)
S(12) .3324(2) .20165(8) .25811(3)
C(13) .1856(7) .0683(3) .26470(10)
S(14) .2503(3) -.04542(9) .22918(4)
N(15) .0160(6) .0694(3) .30020(10)
C(16) -.1267(9) -.0329(4) .3100(2)
C(17) -.0410(10) .1696(5) .3315(2)
C(18) .3324(8) .2554(5) .0572(2)
C(19) .6360(9) .4039(4) .0785(2)
C(20) .5440(10) -.0816(5) .0049(2)
C(21) .5098(9) -.2301(4) .0725(2)
H(3) 1.120(9) -.049(4) .098(2)
H'(3) .990(9) .038(4) .058(2)
H(4) .765(9) -.029(4) .1510(10)
H(6) .897(8) .155(4) .147(2)
H(10) .394(8) .122(4) .151(2)
H(11) .670(8) .231(4) .225(2)
H'(11) .671(8) .086(4) .230(2)
H(16) -.120(10) -.079(4) .271(2)
H'(16) -.060(10) -.090(4) .325(2)
H"(16) -.280(10) -.009(4) .322(2)
H(17) .100(10) .187(4) .351(2)
H'(17) -.060(10) .232(4) .315(2)
H"(17) -.170(10) .150(4) .353(2)
H(18) .280(10) .181(4) .068(2)
H'(18) .382(9) .260(4) .024(2)
H"(18) .199(9) .311(4) .063(2)
H(19) .770(10) .417(4) .100(2)
H'(19) .700(10) .408(4) .045(2)
H"(19) .520(10) .467(4) .085(2)
H(20) .630(10) -.016(4) -.002(2)
H'(20) .580(10) -.140(4) -.019(2)
H"(20) .380(10) -.072(5) .005(2)
H(21) .550(10) -.272(4) .052(2)
H'(21) .550(10) -.240(4) .102(2)
H"(21) .330(10) -.242(4) .068(2)
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(5) C(1) C(20) 108.4(3) yes
O(5) C(1) C(21) 109.7(3) yes
C(20) C(1) C(21) 112.9(4) yes
C(1) O(2) C(3) 106.2(3) yes
O(2) C(3) C(4) 102.1(3) yes
C(3) C(4) O(5) 102.7(3) yes
C(3) C(4) C(6) 115.3(3) yes
O(5) C(4) C(6) 110.3(3) yes
C(1) O(5) C(4) 109.6(3) yes
C(4) C(6) O(7) 112.4(3) yes
C(4) C(6) C(10) 114.1(3) yes
O(7) C(6) C(10) 104.4(3) yes
C(6) O(7) C(8) 109.2(3) yes
O(7) C(8) O(9) 105.4(3) yes
O(7) C(8) C(18) 109.1(3) yes
O(7) C(8) C(19) 109.5(3) yes
O(9) C(8) C(18) 110.9(3) yes
O(9) C(8) C(19) 108.2(3) yes
C(18) C(8) C(19) 113.4(4) yes
C(8) O(9) C(10) 106.3(3) yes
C(6) C(10) O(9) 102.6(3) yes
C(6) C(10) C(11) 111.4(3) yes
O(9) C(10) C(11) 109.8(3) yes
C(10) C(11) S(12) 116.3(3) yes
C(11) S(12) C(13) 103.2(2) yes
S(12) C(13) S(14) 122.7(2) yes
S(12) C(13) N(15) 113.5(3) yes
S(14) C(13) N(15) 123.8(3) yes
C(13) N(15) C(16) 120.8(3) yes
C(13) N(15) C(17) 123.8(4) yes
C(16) N(15) C(17) 115.4(4) yes
O(2) C(1) O(5) 105.9(3) yes
O(2) C(1) C(20) 112.0(3) yes
O(2) C(1) C(21) 107.8(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C(1) O(2) 1.435(5) yes
C(1) O(5) 1.423(5) yes
C(1) C(20) 1.496(6) yes
C(1) C(21) 1.485(6) yes
O(2) C(3) 1.436(5) yes
C(3) C(4) 1.513(6) yes
C(4) O(5) 1.418(5) yes
C(4) C(6) 1.522(5) yes
C(6) O(7) 1.420(4) yes
C(6) C(10) 1.514(5) yes
O(7) C(8) 1.436(5) yes
C(8) O(9) 1.433(4) yes
C(8) C(18) 1.498(6) yes
C(8) C(19) 1.501(6) yes
O(9) C(10) 1.427(4) yes
C(10) C(11) 1.529(5) yes
C(11) S(12) 1.794(4) yes
S(12) C(13) 1.773(4) yes
C(13) S(14) 1.660(4) yes
C(13) N(15) 1.341(5) yes
N(15) C(16) 1.464(6) yes
N(15) C(17) 1.463(6) yes
C(3) H(3) 1.08(5) yes
C(3) H'(3) 0.99(5) yes
C(4) H(4) 0.96(4) yes
C(6) H(6) 1.04(5) yes
C(10) H(10) 0.94(5) yes
C(11) H(11) 0.94(4) yes
C(11) H'(11) 1.16(4) yes
C(16) H(16) 1.15(5) yes
C(16) H'(16) 0.85(5) yes
C(16) H"(16) 0.97(6) yes
C(17) H(17) 0.97(5) yes
C(17) H'(17) 0.85(5) yes
C(17) H"(17) 0.94(5) yes
C(18) H(18) 0.96(5) yes
C(18) H'(18) 0.91(4) yes
C(18) H"(18) 1.01(5) yes
C(19) H(19) 0.95(5) yes
C(19) H'(19) 0.95(5) yes
C(19) H"(19) 1.00(5) yes
C(20) H(20) 0.92(5) yes
C(20) H'(20) 0.95(5) yes
C(20) H"(20) 0.92(6) yes
C(21) H(21) 0.77(5) yes
C(21) H'(21) 0.81(5) yes
C(21) H"(21) 1.04(6) yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139054070
