#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/03/2010375.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_2010375
loop_
_publ_author_name
'Arriortua, M.I.'
'Urtiaga, M.K.'
'Badia, D.'
'Dominguez, E.'
'Gonzalez Cameno, A.M.'
'Solans, X.'
_publ_section_title
;
 2-[(3,4-Dimethoxybenzyl)(p-toluenesulfonyl)amino]-2-phenylethanol
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              109
_journal_page_last               112
_journal_paper_doi               10.1107/S0108270194003719
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C24 H27 N O5 S'
_chemical_formula_weight         441.55
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                96.34(2)
_cell_angle_beta                 105.91(3)
_cell_angle_gamma                105.02(2)
_cell_formula_units_Z            2
_cell_length_a                   8.669(2)
_cell_length_b                   10.553(2)
_cell_length_c                   13.535(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      22
_cell_measurement_theta_min      12
_cell_volume                     1128.0(5)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6562
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.181
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_description       Prismatic
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.3
_refine_diff_density_min         -0.3
_refine_ls_extinction_method     none
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     353
_refine_ls_number_reflns         4864
_refine_ls_R_factor_obs          0.056
_refine_ls_shift/esd_max         0.1
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=(σ²|Fₒ|+0.005|Fₒ|²)⁻¹
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.066
_reflns_number_observed          4864
_reflns_number_total             6562
_reflns_observed_criterion       I>2.5\s(I)
_cod_data_source_file            hu1057.cif
_cod_data_source_block           hu1057a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value
'w=(\s^2^|F~o~|+0.005|F~o~|^2^)^-1^' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w=(\s^2^|F~o~|+0.005|F~o~|^2^)^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1128.0(7)
_cod_database_code               2010375
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S .18356(6) .76679(5) .29366(4)
N .1584(2) .91080(10) .27650(10)
O(1) .4266(2) 1.3326(2) .00090(10)
O(2) .1689(2) 1.3576(2) .05160(10)
O(3) .3634(2) 1.2062(2) .49040(10)
O(4) .2076(2) .7087(2) .20050(10)
O(5) .3109(2) .7898(2) .39170(10)
C(1) .0695(2) .9242(2) .17050(10)
C(2) .1720(2) 1.0325(2) .12910(10)
C(3) .3123(3) 1.0217(2) .1042(2)
C(4) .4010(3) 1.1191(2) .0609(2)
C(5) .3498(2) 1.2304(2) .04290(10)
C(6) .2091(2) 1.2441(2) .06990(10)
C(7) .1207(2) 1.1447(2) .11120(10)
C(8) .5641(5) 1.3217(4) -.0329(4)
C(9) .0434(4) 1.3836(3) .0918(3)
C(10) .1709(2) 1.0069(2) .37060(10)
C(11) .0208(2) 1.0594(2) .35190(10)
C(12) .0327(3) 1.1893(2) .3362(2)
C(13) -.1089(3) 1.2328(3) .3153(2)
C(14) -.2624(3) 1.1471(3) .3105(2)
C(15) -.2751(3) 1.0193(3) .3282(2)
C(16) -.1352(3) .9751(3) .3492(2)
C(17) .3416(2) 1.1133(2) .4009(2)
C(18) -.0056(3) .6665(2) .3063(2)
C(19) -.1453(3) .6116(2) .2181(2)
C(20) -.2977(3) .5449(2) .2296(2)
C(21) -.3157(4) .5306(2) .3270(2)
C(22) -.1747(4) .5836(3) .4130(2)
C(23) -.0197(3) .6502(2) .4038(2)
C(24) -.4868(5) .4637(3) .3381(3)
H(1) -.037(4) .941(3) .165(2)
H(1)A .035(4) .845(3) .129(3)
H(3) .353(4) .951(3) .125(2)
H(4) .498(4) 1.114(3) .041(3)
H(7) .028(4) 1.160(3) .128(2)
H(8) .616(4) 1.418(3) -.048(2)
H(8)A .654(5) 1.316(3) .028(3)
H(8)B .516(4) 1.247(4) -.087(3)
H(9) .048(4) 1.463(4) .078(3)
H(9)A -.059(5) 1.318(4) .047(3)
H(9)B .073(5) 1.384(3) .161(3)
H(10) .179(4) .961(3) .433(3)
H(12) .134(4) 1.253(3) .339(3)
H(13) -.090(4) 1.326(3) .302(2)
H(14) -.359(4) 1.185(3) .298(3)
H(15) -.387(4) .947(3) .324(2)
H(16) -.143(4) .889(3) .357(3)
H(17) .429(4) 1.075(3) .418(3)
H(17)A .343(4) 1.158(3) .337(3)
H(19) -.143(4) .613(3) .148(3)
H(20) -.396(4) .512(3) .164(3)
H(22) -.189(4) .570(3) .483(3)
H(23) .066(5) .689(3) .451(3)
H(24) -.5803(5) .4291(3) .2615(3)
H(24)A -.5213(5) .5349(3) .3846(3)
H(24)B -.4796(5) .3798(3) .3761(3)
H(O3) .446(5) 1.216(3) .527(3)
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(4) S N 106.70(10) yes
O(5) S N 106.80(10) yes
O(5) S O(4) 119.40(10) yes
C(18) S N 107.30(10) yes
C(18) S O(4) 109.00(10) yes
C(18) S O(5) 107.10(10) yes
C(1) N S 118.50(10) yes
C(10) N S 117.70(10) yes
C(10) N C(1) 120.40(10) yes
C(8) O(1) C(5) 118.5(2) yes
C(9) O(2) C(6) 116.1(2) yes
C(2) C(1) N 113.70(10) yes
C(3) C(2) C(1) 122.1(2) yes
C(7) C(2) C(1) 119.8(2) yes
C(7) C(2) C(3) 118.0(2) yes
C(4) C(3) C(2) 121.6(2) yes
C(5) C(4) C(3) 120.4(2) yes
C(4) C(5) O(1) 125.7(2) yes
C(6) C(5) O(1) 115.7(2) yes
C(6) C(5) C(4) 118.6(2) yes
C(5) C(6) O(2) 115.0(2) yes
C(7) C(6) O(2) 124.9(2) yes
C(7) C(6) C(5) 120.1(2) yes
C(6) C(7) C(2) 121.2(2) yes
C(11) C(10) N 111.70(10) yes
C(17) C(10) N 107.00(10) yes
C(17) C(10) C(11) 115.3(2) yes
C(12) C(11) C(10) 121.8(2) yes
C(16) C(11) C(10) 119.4(2) yes
C(16) C(11) C(12) 118.8(2) yes
C(13) C(12) C(11) 120.3(2) yes
C(14) C(13) C(12) 119.9(2) yes
C(15) C(14) C(13) 120.3(2) yes
C(16) C(15) C(14) 120.3(2) yes
C(15) C(16) C(11) 120.3(2) yes
C(10) C(17) O(3) 110.2(2) yes
C(19) C(18) S 119.50(10) yes
C(23) C(18) S 120.9(2) yes
C(23) C(18) C(19) 119.4(2) yes
C(20) C(19) C(18) 119.3(2) yes
C(21) C(20) C(19) 122.2(2) yes
C(22) C(21) C(20) 117.3(2) yes
C(24) C(21) C(20) 121.2(2) yes
C(24) C(21) C(22) 121.5(2) yes
C(23) C(22) C(21) 121.7(2) yes
C(22) C(23) C(18) 120.0(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
N S 1.6230(10) yes
O(4) S 1.432(2) yes
O(5) S 1.423(2) yes
C(18) S 1.770(2) yes
C(1) N 1.471(2) yes
C(10) N 1.498(2) yes
C(5) O(1) 1.378(2) yes
C(8) O(1) 1.415(3) yes
C(6) O(2) 1.361(2) yes
C(9) O(2) 1.415(3) yes
C(17) O(3) 1.407(2) yes
C(2) C(1) 1.516(3) yes
C(3) C(2) 1.377(3) yes
C(7) C(2) 1.391(2) yes
C(4) C(3) 1.400(3) yes
C(5) C(4) 1.382(3) yes
C(6) C(5) 1.403(2) yes
C(7) C(6) 1.395(3) yes
C(11) C(10) 1.513(2) yes
C(17) C(10) 1.524(3) yes
C(12) C(11) 1.392(3) yes
C(16) C(11) 1.401(3) yes
C(13) C(12) 1.389(3) yes
C(14) C(13) 1.381(4) yes
C(15) C(14) 1.377(4) yes
C(16) C(15) 1.379(3) yes
C(19) C(18) 1.385(3) yes
C(23) C(18) 1.383(3) yes
C(20) C(19) 1.385(3) yes
C(21) C(20) 1.390(3) yes
C(22) C(21) 1.372(4) yes
C(24) C(21) 1.523(4) yes
C(23) C(22) 1.392(4) yes
O(3) H(O3) 0.7269 no
C(1) H(1) 0.9726 no
C(1) H(1)A 0.8829 no
C(3) H(3) 0.9398 no
C(4) H(4) 0.9681 no
C(7) H(7) 0.9380 no
C(8) H(8) 1.0693 no
C(8) H(8)A 0.9843 no
C(8) H(8)B 0.9334 no
C(9) H(9) 0.8741 no
C(9) H(9)A 0.9642 no
C(9) H(9)B 0.9033 no
C(10) H(10) 1.0136 no
C(12) H(12) 0.9441 no
C(13) H(13) 1.0021 no
C(14) H(14) 1.0045 no
C(15) H(15) 1.0484 no
C(16) H(16) 0.9127 no
C(17) H(17) 0.9345 no
C(17) H(17)A 1.0367 no
C(17) H(O3) 1.7761 no
C(19) H(19) 0.9585 no
C(20) H(20) 0.9990 no
C(22) H(22) 1.0058 no
C(23) H(23) 0.8068 no
C(24) H(24) 1.0805 no
C(24) H(24)A 1.0795 no
C(24) H(24)B 1.0789 no
H(17) H(O3) 1.9215 no
H(17)A H(O3) 2.4367 no
