#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:58:33 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202018 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/13/8101344.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_8101344
loop_
_publ_author_name
'Heynderickx, Arnault'
'Lokshin, Vladimir'
'Samat, André'
'Guglielmetti, Robert'
'Pèpe, Gérard'
_publ_section_title
;
Crystal structure of 2-(4-nitro-2-ethylsulfonylbenzyl)pyridine, 
C₁₄H₁₄N₂O₄S
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              553
_journal_page_last               554
_journal_volume                  215
_journal_year                    2000
_chemical_formula_sum            'C14 H14 N2 O4 S'
_chemical_formula_weight         306.33
_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                90.00
_cell_angle_beta                 93.50(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.130(1)
_cell_length_b                   18.879(3)
_cell_length_c                   14.454(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1397.2(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.456
_refine_ls_R_factor_obs          0.0426
_refine_ls_wR_factor_obs         0.0865
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8101344
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'-x-1/2, 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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
N1 N 0.2105(3) 0.07813(10) 0.28485(11) 0.0745(5) Uani 1 d . .
C2 C 0.2638(4) 0.02751(12) 0.2245(2) 0.0772(6) Uani 1 d D .
C3 C 0.1320(5) 0.01689(11) 0.14328(15) 0.0715(5) Uani 1 d D .
C4 C -0.0744(5) 0.05832(13) 0.12099(14) 0.0773(6) Uani 1 d D .
C5 C -0.1400(4) 0.11014(10) 0.18093(13) 0.0622(4) Uani 1 d D .
C6 C 0.0048(3) 0.11861(9) 0.26212(11) 0.0536(3) Uani 1 d . .
C7 C -0.0642(4) 0.17274(14) 0.33201(15) 0.0755(6) Uani 1 d D .
C8 C 0.1561(3) 0.22172(9) 0.36167(11) 0.0517(3) Uani 1 d . .
C9 C 0.2496(4) 0.26584(12) 0.29317(13) 0.0696(5) Uani 1 d D .
C10 C 0.4469(4) 0.31234(10) 0.31269(14) 0.0666(5) Uani 1 d D .
C11 C 0.5531(3) 0.31568(8) 0.40013(13) 0.0578(4) Uani 1 d . .
C12 C 0.4711(3) 0.27501(8) 0.47044(12) 0.0475(3) Uani 1 d D .
C13 C 0.2642(3) 0.22763(7) 0.44965(10) 0.0458(3) Uani 1 d . .
N14 N 0.7731(4) 0.36229(8) 0.4207(2) 0.0803(6) Uani 1 d . .
O15 O 0.8515(4) 0.39810(9) 0.3581(2) 0.1244(8) Uani 1 d . .
O16 O 0.8725(3) 0.36379(11) 0.4997(2) 0.1073(6) Uani 1 d . .
S17 S 0.17218(7) 0.17725(2) 0.54515(3) 0.05116(11) Uani 1 d . .
O18 O -0.0993(2) 0.16987(8) 0.54161(11) 0.0777(4) Uani 1 d . .
O19 O 0.2889(3) 0.20774(8) 0.62686(8) 0.0716(4) Uani 1 d . .
C20 C 0.3095(4) 0.09302(10) 0.52920(14) 0.0598(4) Uani 1 d D .
C21 C 0.2231(7) 0.04119(14) 0.5985(2) 0.0946(8) Uani 1 d D .
H2 H 0.4169(41) 0.0000(12) 0.2452(15) 0.077 Uiso 1 d D .
H3 H 0.1974(40) -0.0226(11) 0.1083(15) 0.075 Uiso 1 d D .
H4 H -0.1808(43) 0.0427(12) 0.0656(15) 0.083 Uiso 1 d D .
H5 H -0.2807(37) 0.1383(10) 0.1587(13) 0.062 Uiso 1 d D .
H71 H -0.2127(42) 0.1999(11) 0.2966(15) 0.077 Uiso 1 d D .
H72 H -0.1930(41) 0.1602(12) 0.3781(15) 0.077 Uiso 1 d D .
H9 H 0.1805(39) 0.2692(11) 0.2313(14) 0.069 Uiso 1 d D .
H10 H 0.5200(39) 0.3441(11) 0.2672(14) 0.071 Uiso 1 d D .
H12 H 0.5352(33) 0.2713(9) 0.5325(12) 0.050 Uiso 1 d D .
H201 H 0.5018(38) 0.1037(10) 0.5294(13) 0.067 Uiso 1 d D .
H202 H 0.2662(38) 0.0810(11) 0.4621(14) 0.067 Uiso 1 d D .
H211 H 0.3112(46) -0.0067(13) 0.5786(17) 0.093 Uiso 1 d D .
H212 H 0.0400(47) 0.0389(14) 0.6068(18) 0.093 Uiso 1 d D .
H213 H 0.2846(49) 0.0550(14) 0.6604(18) 0.093 Uiso 1 d D .
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
N1 C6 1.328(2) . ?
N1 C2 1.334(3) . ?
C2 C3 1.333(3) . ?
C3 C4 1.340(3) . ?
C4 C5 1.363(3) . ?
C5 C6 1.359(2) . ?
C6 C7 1.494(2) . ?
C7 C8 1.502(3) . ?
C8 C13 1.361(2) . ?
C8 C9 1.401(3) . ?
C9 C10 1.356(3) . ?
C10 C11 1.347(3) . ?
C11 C12 1.361(2) . ?
C11 N14 1.447(2) . ?
C12 C13 1.407(2) . ?
C13 S17 1.764(2) . ?
N14 O15 1.217(3) . ?
N14 O16 1.223(3) . ?
S17 O18 1.3975(13) . ?
S17 O19 1.4137(14) . ?
S17 C20 1.760(2) . ?
C20 C21 1.487(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 9295459
