#------------------------------------------------------------------------------
#$Date: 2025-08-19 01:52:38 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301791 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/96/2009660.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_2009660
loop_
_publ_author_name
'Sivaraman, J.'
'Subramanian, K.'
'Velmurugan, D.'
'Subramanian, E.'
'Sadanandan, E.V.'
_publ_section_title
;
 2-[1-Phenylsulfonyl-2-(3,4,5-trimethoxyphenyl)vinyl]-3-(phenylthio)indole
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              784
_journal_page_last               787
_journal_paper_doi               10.1107/S0108270193009977
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C31 H27 N O5 S2'
_chemical_formula_weight         557
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                71.09(2)
_cell_angle_beta                 89.87(2)
_cell_angle_gamma                82.28(2)
_cell_formula_units_Z            2
_cell_length_a                   10.849(2)
_cell_length_b                   11.311(2)
_cell_length_c                   12.013(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293
_cell_measurement_theta_max      30
_cell_measurement_theta_min      20
_cell_volume                     1380.6(5)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0073
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4887
_diffrn_reflns_theta_max         65
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.94
_exptl_absorpt_correction_T_max  0.821
_exptl_absorpt_correction_T_min  0.710
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_meas      1.321
_exptl_crystal_description       'rectangular blocks'
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.2937
_refine_diff_density_min         -0.3825
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.03
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     460
_refine_ls_number_reflns         4394
_refine_ls_R_factor_obs          0.046
_refine_ls_shift/esd_max         0.092
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F) + 0.011683F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.065
_reflns_number_observed          4394
_reflns_number_total             4624
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ab1073.cif
_cod_data_source_block           ab1073_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F) + 0.011683F^2^]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/[\s^2^(F) +
0.011683F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1380.61
_cod_original_formula_sum        'C31 H27 N1 O5 S2'
_cod_database_code               2009660
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N(1) .19290(10) 1.25350(10) .27650(10)
C(2) .2632(2) 1.1918(2) .21000(10)
C(3) .3785(2) 1.2299(2) .1982(2)
C(4) .4672(2) 1.4003(2) .2642(2)
C(5) .4330(3) 1.4871(2) .3210(3)
C(6) .3174(3) 1.4969(2) .3698(2)
C(7) .2299(2) 1.4221(2) .3631(2)
C(8) .2617(2) 1.3353(2) .3031(2)
C(9) .3787(2) 1.3231(2) .2550(2)
S(10) .49510(10) 1.18790(10) .11200(10)
S(11) .20190(10) .95370(10) .23160(10)
O(12) .14410(10) .89890(10) .15620(10)
O(13) .14750(10) .94930(10) .34160(10)
O(14) .14660(10) 1.62270(10) -.08840(10)
O(15) .07070(10) 1.63880(10) -.30670(10)
O(16) .05150(10) 1.43210(10) -.36200(10)
C(17) .1876(3) 1.6182(2) .0260(2)
C(18) .1761(2) 1.6955(2) -.3581(2)
C(19) .0086(2) 1.3290(2) -.3868(2)
C(1') .20810(10) 1.1157(2) .14980(10)
C(2') .1590(2) 1.1575(2) .0396(2)
C(1)a .6188(2) 1.1066(2) .2158(2)
C(2)a .6074(2) 1.0678(2) .3373(2)
C(3)a .7119(2) 1.0048(2) .4110(2)
C(4)a .8245(2) .9823(3) .3672(4)
C(5)a .8355(2) 1.0176(3) .2471(4)
C(6)a .7340(2) 1.0795(2) .1699(3)
C(1)b .1423(2) 1.2858(2) -.04620(10)
C(2)b .1594(2) 1.3944(2) -.0194(2)
C(3)b .1366(2) 1.5126(2) -.1066(2)
C(4)b .1000(2) 1.5222(2) -.22100(10)
C(5)b .08490(10) 1.4135(2) -.24770(10)
C(6)b .1043(2) 1.2957(2) -.1608(2)
C(1)c .3583(2) .8826(2) .26170(10)
C(2)c .4034(2) .8324(2) .3775(2)
C(3)c .5254(2) .7714(2) .4011(2)
C(4)c .5997(2) .7620(2) .3097(2)
C(5)c .5539(2) .8110(2) .1957(2)
C(6)c .4327(2) .8730(2) .1697(2)
H(1) .110(2) 1.250(2) .290(2)
H(4) .550(2) 1.404(2) .234(2)
H(5) .489(2) 1.557(2) .333(2)
H(6) .309(2) 1.570(2) .405(2)
H(7) .140(2) 1.420(3) .398(2)
H(17)a .185(2) 1.712(2) .024(2)
H(17)b .275(2) 1.579(2) .043(2)
H(17)c .130(2) 1.571(2) .094(2)
H(18)a .141(2) 1.775(2) -.419(2)
H(18)b .229(2) 1.635(2) -.396(2)
H(18)c .236(2) 1.716(2) -.296(2)
H(19)a -.018(2) 1.364(2) -.472(2)
H(19)b -.069(2) 1.309(2) -.334(2)
H(19)c .081(2) 1.261(2) -.371(2)
H(2') .129(2) 1.094(2) .005(2)
H(2)a .519(2) 1.084(2) .365(2)
H(3)a .682(2) .977(2) .505(2)
H(4)a .908(2) .941(2) .405(2)
H(5)a .914(2) 1.014(2) .189(2)
H(6)a .727(2) 1.116(2) .078(2)
H(2)b .190(2) 1.395(2) .054(2)
H(6)b .089(2) 1.225(2) -.183(2)
H(2)c .339(2) .844(2) .440(2)
H(3)c .567(2) .726(2) .473(2)
H(4)c .682(2) .712(2) .346(2)
H(5)c .623(2) .793(2) .138(2)
H(6)c .387(2) .914(2) .086(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
C(8) N(1) C(2) 109.0(4) yes
N(1) C(2) C(3) 108.8(2) yes
C(2) C(3) C(9) 107.4(5) yes
C(5) C(4) C(9) 117.2(4) yes
C(4) C(5) C(6) 121.9(4) yes
C(5) C(6) C(7) 122.1(3) yes
C(6) C(7) C(8) 116.9(5) yes
C(7) C(8) C(9) 121.6(4) yes
C(4) C(9) C(8) 120.3(3) yes
C(3) C(9) C(8) 106.9(4) yes
C(3) C(9) C(4) 132.7(4) yes
C(2)a C(1)a C(6)a 119.4(4) yes
C(1)a C(2)a C(3)a 119.2(4) yes
C(2)a C(3)a C(4)a 121.7(3) yes
C(3)a C(4)a C(5)a 119.3(6) yes
C(4)a C(5)a C(6)a 121.3(6) yes
C(1)a C(6)a C(5)a 119.2(4) yes
C(2)b C(1)b C(6)b 120.1(2) yes
C(1)b C(2)b C(3)b 119.8(2) yes
C(2)b C(3)b C(4)b 120.1(3) yes
C(3)b C(4)b C(5)b 119.9(2) yes
C(4)b C(5)b C(6)b 120.5(2) yes
C(1)b C(6)b C(5)b 119.7(2) yes
C(2)c C(1)c C(6)c 121.1(3) yes
C(1)c C(2)c C(3)c 118.8(3) yes
C(2)c C(3)c C(4)c 120.2(3) yes
C(3)c C(4)c C(5)c 120.5(4) yes
C(4)c C(5)c C(6)c 120.5(3) yes
C(1)c C(6)c C(5)c 118.9(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
N(1) C(2) 1.387(3) yes
N(1) C(8) 1.376(3) yes
C(2) C(3) 1.369(4) yes
C(2) C(1') 1.471(3) yes
C(3) C(9) 1.430(4) yes
C(3) S(10) 1.746(3) yes
C(4) C(5) 1.379(4) yes
C(4) C(9) 1.409(4) yes
C(5) C(6) 1.389(5) yes
C(6) C(7) 1.373(4) yes
C(7) C(8) 1.403(4) yes
C(8) C(9) 1.402(3) yes
S(10) C(1)a 1.770(3) yes
S(11) O(12) 1.438(2) yes
S(11) O(13) 1.4350(10) yes
S(11) C(1') 1.787(2) yes
S(11) C(1)c 1.762(3) yes
O(14) C(17) 1.428(3) yes
O(14) C(3)b 1.350(3) yes
O(15) C(18) 1.427(3) yes
O(15) C(4)b 1.382(2) yes
O(16) C(19) 1.427(3) yes
O(16) C(5)b 1.362(2) yes
C(1') C(2') 1.338(3) yes
C(2') C(1)b 1.470(3) yes
C(1)a C(2)a 1.392(3) yes
C(1)a C(6)a 1.401(4) yes
C(2)a C(3)a 1.398(4) yes
C(3)a C(4)a 1.354(4) yes
C(4)a C(5)a 1.376(7) yes
C(5)a C(6)a 1.393(4) yes
C(1)b C(2)b 1.402(4) yes
C(1)b C(6)b 1.403(3) yes
C(2)b C(3)b 1.397(3) yes
C(3)b C(4)b 1.397(3) yes
C(4)b C(5)b 1.397(3) yes
C(5)b C(6)b 1.391(3) yes
C(1)c C(2)c 1.383(3) yes
C(1)c C(6)c 1.391(3) yes
C(2)c C(3)c 1.392(4) yes
C(3)c C(4)c 1.384(3) yes
C(4)c C(5)c 1.366(3) yes
C(5)c C(6)c 1.389(4) yes
N(1) H(1) 0.92(2) no
C(4) H(4) 0.97(2) no
C(5) H(5) 1.10(3) no
C(6) H(6) 1.04(3) no
C(7) H(7) 1.06(2) no
C(17) H(17)a 1.05(3) no
C(17) H(17)b 0.98(2) no
C(17) H(17)c 1.08(2) no
C(18) H(18)a 0.99(2) no
C(18) H(18)b 1.05(3) no
C(18) H(18)c 1.09(3) no
C(19) H(19)a 1.00(2) no
C(19) H(19)b 1.06(2) no
C(19) H(19)c 1.00(2) no
C(2') H(2') 1.03(3) no
C(2)a H(2)a 1.03(3) no
C(3)a H(3)a 1.13(2) no
C(4)a H(4)a 1.00(2) no
C(5)a H(5)a 1.11(3) no
C(6)a H(6)a 1.05(3) no
C(2)b H(2)b 0.95(3) no
C(6)b H(6)b 0.96(3) no
C(2)c H(2)c 1.06(3) no
C(3)c H(3)c 0.93(2) no
C(4)c H(4)c 1.01(2) no
C(5)c H(5)c 1.06(3) no
C(6)c H(6)c 1.06(2) no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139057137
