#------------------------------------------------------------------------------
#$Date: 2017-10-14 21:58:33 +0200 (Sat 14 de Oct de 2017) $
#$Revision: 202018 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/10/8101069.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_8101069
loop_
_publ_author_name
'Pearce, W. A.'
'Pyke, S. M.'
'Tiekink, E. R. T.'
_publ_section_title
;
Crystal structure of 1-(4-nitrophenyl)-3-(phenylsulfonyl)-2,5-dihydro-
1H-pyrrole, C₁₆H₁₄N₂O₄S
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              529
_journal_page_last               530
_journal_volume                  216
_journal_year                    2001
_chemical_formula_moiety         'C16 H14 N2 O4 S '
_chemical_formula_structural     'C16 H14 N2 O4 S'
_chemical_formula_sum            'C16 H14 N2 O4 S'
_chemical_formula_weight         330.36
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.68(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.291(6)
_cell_length_b                   23.73(1)
_cell_length_c                   10.175(7)
_cell_measurement_temperature    293
_cell_volume                     1517(2)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.446
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C16 H14 N2 O4 S '
_cod_database_code               8101069
loop_
_symmetry_equiv_pos_as_xyz
'  +x,  +y,  +z'
1/2-x,1/2+y,1/2-z
'  -x,  -y,  -z'
1/2+x,1/2-y,1/2+z
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_Wyckoff_symbol
S1 S 0.44582(15) 0.27084(5) -0.33889(9) 0.0555(3) Uani 1 4 d . . . e
O1 O 0.7479(6) -0.05407(16) 0.2900(4) 0.1052(13) Uani 1 4 d . . . e
O2 O 0.4279(6) -0.02809(15) 0.3230(4) 0.1077(13) Uani 1 4 d . . . e
O3 O 0.5841(4) 0.29230(12) -0.4356(2) 0.0669(8) Uani 1 4 d . . . e
O4 O 0.2388(4) 0.25084(13) -0.3796(3) 0.0739(9) Uani 1 4 d . . . e
N1 N 0.6559(4) 0.14411(13) -0.1133(3) 0.0482(8) Uani 1 4 d . . . e
N2 N 0.5963(7) -0.02278(16) 0.2679(4) 0.0748(10) Uani 1 4 d . . . e
C2 C 0.4804(5) 0.18182(16) -0.1526(4) 0.0513(10) Uani 1 4 d . . . e
H2A H 0.4373 0.2054 -0.0782 0.079(4) Uiso 1 4 calc R . . e
H2B H 0.3555 0.1606 -0.1889 0.079(4) Uiso 1 4 calc R . . e
C3 C 0.5802(5) 0.21632(15) -0.2559(3) 0.0496(9) Uani 1 4 d . . . e
C4 C 0.7762(6) 0.20016(17) -0.2772(3) 0.0524(10) Uani 1 4 d . . . e
H4 H 0.8639 0.2173 -0.3394 0.063(3) Uiso 1 4 calc R . . e
C5 C 0.8423(5) 0.15237(17) -0.1928(3) 0.0521(10) Uani 1 4 d . . . e
H5A H 0.8713 0.1185 -0.2457 0.079(4) Uiso 1 4 calc R . . e
H5B H 0.9704 0.1617 -0.1369 0.079(4) Uiso 1 4 calc R . . e
C6 C 0.6428(5) 0.10477(15) -0.0176(3) 0.0452(9) Uani 1 4 d . . . e
C7 C 0.4525(5) 0.09673(16) 0.0475(4) 0.0511(9) Uani 1 4 d . . . e
H7 H 0.3327 0.1201 0.0272 0.063(3) Uiso 1 4 calc R . . e
C8 C 0.4407(6) 0.05507(16) 0.1404(4) 0.0547(10) Uani 1 4 d . . . e
H8 H 0.3112 0.0492 0.1829 0.063(3) Uiso 1 4 calc R . . e
C9 C 0.6134(6) 0.02175(16) 0.1725(4) 0.0520(9) Uani 1 4 d . . . e
C10 C 0.8031(6) 0.02990(17) 0.1134(4) 0.0581(10) Uani 1 4 d . . . e
H10 H 0.9231 0.0073 0.1380 0.063(3) Uiso 1 4 calc R . . e
C11 C 0.8189(6) 0.07054(16) 0.0191(4) 0.0535(10) Uani 1 4 d . . . e
H11 H 0.9499 0.0758 -0.0222 0.063(3) Uiso 1 4 calc R . . e
C12 C 0.4175(6) 0.32250(17) -0.2172(4) 0.0537(10) Uani 1 4 d . . . e
C13 C 0.2259(7) 0.3312(2) -0.1616(4) 0.0726(13) Uani 1 4 d . . . e
H13 H 0.1065 0.3084 -0.1862 0.063(3) Uiso 1 4 calc R . . e
C14 C 0.2085(8) 0.3735(2) -0.0697(5) 0.0857(15) Uani 1 4 d . . . e
H14 H 0.0763 0.3796 -0.0306 0.063(3) Uiso 1 4 calc R . . e
C15 C 0.3786(9) 0.4063(2) -0.0346(4) 0.0819(14) Uani 1 4 d . . . e
H15 H 0.3641 0.4355 0.0283 0.063(3) Uiso 1 4 calc R . . e
C16 C 0.5695(8) 0.3977(2) -0.0887(5) 0.0837(14) Uani 1 4 d . . . e
H16 H 0.6885 0.4206 -0.0632 0.063(3) Uiso 1 4 calc R . . e
C17 C 0.5892(7) 0.3559(2) -0.1804(4) 0.0700(12) Uani 1 4 d . . . e
H17 H 0.7222 0.3499 -0.2187 0.063(3) Uiso 1 4 calc R . . e
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 O4 1.429(3) . ?
S1 O3 1.436(3) . ?
S1 C3 1.742(4) . ?
S1 C12 1.757(4) . ?
O1 N2 1.221(5) . ?
O2 N2 1.228(5) . ?
N1 C6 1.354(4) . ?
N1 C2 1.462(4) . ?
N1 C5 1.468(4) . ?
N2 C9 1.442(5) . ?
C2 C3 1.494(5) . ?
C3 C4 1.319(5) . ?
C4 C5 1.471(5) . ?
C6 C7 1.408(5) . ?
C6 C11 1.410(5) . ?
C7 C8 1.372(5) . ?
C8 C9 1.371(5) . ?
C9 C10 1.376(5) . ?
C10 C11 1.367(5) . ?
C12 C13 1.371(5) . ?
C12 C17 1.377(5) . ?
C13 C14 1.379(7) . ?
C14 C15 1.358(7) . ?
C15 C16 1.360(6) . ?
C16 C17 1.372(6) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 4416616
