#------------------------------------------------------------------------------
#$Date: 2025-08-23 01:36:08 +0200 (Sat 23 de Aug de 2025) $
#$Revision: 301880 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/04/8100433.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_8100433
loop_
_publ_author_name
'Rubin-Preminger, J. M.'
'Illos, R. A.'
'Bittner, S.'
_publ_section_title
;
Crystal structure of N-(4-(3,6-dioxo-4-phenylsulfanylcyclo-1,4-dienylamino))-
5-dimethylaminonaphtalene-sulfonamide, C₃₀H₂₅N₃O₄S₂
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              441
_journal_page_last               442
_journal_volume                  218
_journal_year                    2003
_chemical_formula_moiety         'C30 H25 N3 O4 S2'
_chemical_formula_structural     'C30 H25 N3 O4 S2'
_chemical_formula_sum            'C30 H25 N3 O4 S2'
_chemical_formula_weight         555.68
_chemical_melting_point          485.15
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 119.627(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.031(2)
_cell_length_b                   33.122(10)
_cell_length_c                   13.149(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2661.8(14)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.387
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value '212\%' was changed to '485.15' - it
was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8100433
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.4180(3) 0.11368(5) 0.64007(16) 0.0452(6) Uani 1 4 e d . . .
S3 S 0.8488(3) -0.10325(7) 0.05020(18) 0.0679(7) Uani 1 4 e d . . .
O1 O 0.5435(8) 0.12034(13) 0.7643(4) 0.0578(14) Uani 1 4 e d . . .
O2 O 0.1965(7) 0.09969(13) 0.5888(4) 0.0524(13) Uani 1 4 e d . . .
O3 O 0.1554(8) -0.02562(15) -0.0309(4) 0.0626(15) Uani 1 4 e d . . .
O4 O 0.9922(8) -0.06107(15) 0.2545(4) 0.0626(15) Uani 1 4 e d . . .
N1 N 0.7260(11) 0.27780(19) 0.4867(6) 0.0635(19) Uani 1 4 e d . . .
N2 N 0.5571(10) 0.08035(15) 0.6130(5) 0.0425(15) Uani 1 4 e d . . .
H2X H 0.7031 0.0803 0.6627 0.09(3) Uiso 1 4 e d R . .
N3 N 0.3402(10) 0.00643(16) 0.1826(5) 0.0477(16) Uani 1 4 e d . . .
H3X H 0.1918 0.0055 0.1252 0.06(2) Uiso 1 4 e d R . .
C1 C 0.6304(16) 0.2747(3) 0.3602(8) 0.083(3) Uani 1 4 e d . . .
H1A H 0.7416 0.2673 0.3416 0.08(3) Uiso 1 4 e d R . .
H1B H 0.5681 0.3002 0.3247 0.09(3) Uiso 1 4 e d R . .
H1C H 0.5181 0.2544 0.3311 0.08(3) Uiso 1 4 e d R . .
C2 C 0.9097(16) 0.3063(3) 0.5305(10) 0.097(3) Uani 1 4 e d . . .
H2A H 0.9705 0.3097 0.6133 0.09(3) Uiso 1 4 e d R . .
H2B H 0.8582 0.3318 0.4921 0.06(3) Uiso 1 4 e d R . .
H2C H 1.0203 0.2960 0.5147 0.08(3) Uiso 1 4 e d R . .
C3 C 0.7619(14) 0.2421(2) 0.5514(7) 0.051(2) Uani 1 4 e d . . .
C4 C 0.9634(15) 0.2287(3) 0.6307(7) 0.064(2) Uani 1 4 e d . . .
H4 H 1.0855 0.2438 0.6447 0.12(4) Uiso 1 4 e d R . .
C5 C 0.9895(13) 0.1929(3) 0.6904(6) 0.057(2) Uani 1 4 e d . . .
H5 H 1.1306 0.1850 0.7452 0.021(16) Uiso 1 4 e d R . .
C6 C 0.8184(13) 0.1691(2) 0.6727(6) 0.050(2) Uani 1 4 e d . . .
H6 H 0.8418 0.1447 0.7122 0.017(16) Uiso 1 4 e d R . .
C7 C 0.6041(11) 0.1819(2) 0.5924(5) 0.0357(17) Uani 1 4 e d . . .
C8 C 0.5701(12) 0.2188(2) 0.5325(6) 0.0432(19) Uani 1 4 e d . . .
C9 C 0.3615(13) 0.2337(2) 0.4601(6) 0.055(2) Uani 1 4 e d . . .
H9 H 0.3449 0.2591 0.4263 0.04(2) Uiso 1 4 e d R . .
C10 C 0.1814(13) 0.2116(2) 0.4383(7) 0.060(2) Uani 1 4 e d . . .
H10 H 0.0422 0.2218 0.3887 0.05(2) Uiso 1 4 e d R . .
C11 C 0.2077(13) 0.1739(2) 0.4910(6) 0.055(2) Uani 1 4 e d . . .
H11 H 0.0853 0.1581 0.4723 0.08(3) Uiso 1 4 e d R . .
C12 C 0.4093(12) 0.15972(19) 0.5683(6) 0.0411(18) Uani 1 4 e d . . .
C13 C 0.4954(11) 0.06372(18) 0.5000(6) 0.0367(17) Uani 1 4 e d . . .
C14 C 0.6471(12) 0.06242(19) 0.4626(6) 0.0446(19) Uani 1 4 e d . . .
H14 H 0.7844 0.0739 0.5085 0.027(17) Uiso 1 4 e d R . .
C15 C 0.5991(12) 0.0442(2) 0.3596(6) 0.0484(19) Uani 1 4 e d . . .
H15 H 0.7039 0.0437 0.3360 0.05(2) Uiso 1 4 e d R . .
C16 C 0.3979(11) 0.02649(19) 0.2898(6) 0.0388(18) Uani 1 4 e d . . .
C17 C 0.2436(12) 0.0292(2) 0.3254(6) 0.049(2) Uani 1 4 e d . . .
H17 H 0.1052 0.0183 0.2781 0.038(19) Uiso 1 4 e d R . .
C18 C 0.2903(12) 0.0471(2) 0.4289(6) 0.0450(19) Uani 1 4 e d . . .
H18 H 0.1840 0.0483 0.4514 0.05(2) Uiso 1 4 e d R . .
C19 C 0.4688(11) -0.01694(19) 0.1563(6) 0.0398(18) Uani 1 4 e d . . .
C20 C 0.6842(12) -0.0263(2) 0.2298(6) 0.0450(19) Uani 1 4 e d . . .
H20 H 0.7569 -0.0156 0.3050 0.07(3) Uiso 1 4 e d R . .
C21 C 0.7971(12) -0.0525(2) 0.1918(6) 0.0461(19) Uani 1 4 e d . . .
C22 C 0.6778(12) -0.0716(2) 0.0733(6) 0.0434(18) Uani 1 4 e d . . .
C23 C 0.4643(12) -0.06229(19) 0.0008(6) 0.0450(19) Uani 1 4 e d . . .
H23 H 0.3910 -0.0741 -0.0729 0.029(17) Uiso 1 4 e d R . .
C24 C 0.3484(12) -0.0347(2) 0.0358(6) 0.0428(18) Uani 1 4 e d . . .
C25 C 0.6718(13) -0.1265(2) -0.0862(6) 0.055(2) Uani 1 4 e d . . .
C26 C 0.7104(16) -0.1216(3) -0.1776(8) 0.073(3) Uani 1 4 e d . . .
H26 H 0.8204 -0.1042 -0.1702 0.04(2) Uiso 1 4 e d R . .
C27 C 0.583(2) -0.1428(3) -0.2815(9) 0.087(3) Uani 1 4 e d . . .
H27 H 0.6127 -0.1402 -0.3428 0.10(3) Uiso 1 4 e d R . .
C28 C 0.416(2) -0.1675(3) -0.2944(10) 0.099(3) Uani 1 4 e d . . .
H28 H 0.3295 -0.1808 -0.3648 0.15(5) Uiso 1 4 e d R . .
C29 C 0.379(2) -0.1724(3) -0.2024(10) 0.102(3) Uani 1 4 e d . . .
H29 H 0.2664 -0.1893 -0.2110 0.27(9) Uiso 1 4 e d R . .
C30 C 0.5040(15) -0.1527(3) -0.0985(9) 0.081(3) Uani 1 4 e d . . .
H30 H 0.4779 -0.1568 -0.0365 0.11(4) Uiso 1 4 e d R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O2 1.434(5) . ?
S1 O1 1.439(4) . ?
S1 N2 1.627(5) . ?
S1 C12 1.779(7) . ?
S3 C22 1.732(7) . ?
S3 C25 1.775(8) . ?
O3 C24 1.234(7) . ?
O4 C21 1.234(7) . ?
N1 C3 1.405(9) . ?
N1 C1 1.457(9) . ?
N1 C2 1.468(9) . ?
N2 C13 1.436(7) . ?
N2 H2X 0.9040 . ?
N3 C19 1.358(8) . ?
N3 C16 1.424(8) . ?
N3 H3X 0.9385 . ?
C1 H1A 0.9599 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9597 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9601 . ?
C2 H2C 0.9599 . ?
C3 C4 1.353(10) . ?
C3 C8 1.465(9) . ?
C4 C5 1.385(10) . ?
C4 H4 0.9297 . ?
C5 C6 1.358(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.411(9) . ?
C6 H6 0.9299 . ?
C7 C8 1.407(9) . ?
C7 C12 1.445(9) . ?
C8 C9 1.386(9) . ?
C9 C10 1.365(9) . ?
C9 H9 0.9298 . ?
C10 C11 1.397(9) . ?
C10 H10 0.9299 . ?
C11 C12 1.355(9) . ?
C11 H11 0.9299 . ?
C13 C14 1.379(9) . ?
C13 C18 1.386(8) . ?
C14 C15 1.364(8) . ?
C14 H14 0.9299 . ?
C15 C16 1.379(9) . ?
C15 H15 0.9298 . ?
C16 C17 1.381(9) . ?
C17 C18 1.368(9) . ?
C17 H17 0.9299 . ?
C18 H18 0.9299 . ?
C19 C20 1.370(9) . ?
C19 C24 1.499(9) . ?
C20 C21 1.424(9) . ?
C20 H20 0.9298 . ?
C21 C22 1.496(9) . ?
C22 C23 1.357(9) . ?
C23 C24 1.443(9) . ?
C23 H23 0.9299 . ?
C25 C26 1.367(10) . ?
C25 C30 1.407(11) . ?
C26 C27 1.396(12) . ?
C26 H26 0.9300 . ?
C27 C28 1.370(12) . ?
C27 H27 0.9299 . ?
C28 C29 1.368(13) . ?
C28 H28 0.9299 . ?
C29 C30 1.370(12) . ?
C29 H29 0.9298 . ?
C30 H30 0.9300 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21122437
2 PubChem 139206110
