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#$Date: 2022-10-03 16:40:12 +0200 (Mon 03 de Oct de 2022) $
#$Revision: 278324 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/01/2010137.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_2010137
loop_
_publ_author_name
'Gibon, V.'
'Evrard, G.'
'Vercauteren, D.P.'
'Durant, F.'
_publ_section_title
;
 Molecular structure and electronic properties of a
 1-sulfonylindolizine derivative,
 2-isopropyl-1-methylsulfonylindolizine
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1749
_journal_page_last               1753
_journal_paper_doi               10.1107/S0108270194000776
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C12 H15 N O2 S'
_chemical_formula_weight         237.3
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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                90.0
_cell_angle_beta                 108.29(5)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   12.307(2)
_cell_length_b                   8.305
_cell_length_c                   12.516(2)
_cell_volume                     1214.6(4)
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    2.09
_exptl_crystal_density_diffrn    1.30
_exptl_crystal_F_000             500
_cod_data_source_file            al0566.cif
_cod_data_source_block           al0566_structure_1_of_1
_cod_original_cell_volume        1214.9
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2010137
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S(1) .60970(10) .07240(10) .81980(10)
O(2) .51550(10) .1585(2) .83630(10)
O(3) .60970(10) .0443(2) .70670(10)
C(4) .73620(10) .1644(2) .89240(10)
C(5) .83920(10) .1313(2) .87160(10)
C(6) .8754(2) .0298(2) .79790(10)
C(7) .9886(2) .0229(4) .8065(2)
C(8) 1.0691(2) .1183(4) .8863(2)
C(9) 1.03620(10) .2164(4) .95590(10)
N(10) .92290(10) .22110(10) .94920(10)
C(11) .87370(10) .3058(2) 1.01730(10)
C(12) .75970(10) .2731(2) .98600(10)
C(13) .67900(10) .3371(4) 1.04460(10)
C(14) .6866(5) .5139(5) 1.0595(5)
C(15) .7009(5) .2519(6) 1.1562(4)
C(16) .6169(2) -.1183(4) .8837(4)
H(6) .8169 -.0364 .7393
H(7) 1.0159 -.0571 .7511
H(8) 1.1588 .1157 .8968
H(9) 1.0980 .2893 1.0172
H(11) .9205 .3743 1.0776
H(13) .5965 .3104 1.0031
H(141) .6452 .5748 .9815
H(142) .7778 .5497 1.0874
H(143) .6502 .5516 1.1231
H(151) .7875 .2717 1.2079
H(152) .6863 .1236 1.1409
H(153) .6423 .2967 1.1978
H(161) .6208 -.0911 .9714
H(162) .6945 -.1717 .8769
H(163) .5389 -.1744 .8456
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O(2) S(1) C(16) 106.5(2)
O(3) S(1) C(16) 108.1(2)
O(2) S(1) C(4) 108.40(10)
O(3) S(1) C(4) 110.10(10)
O(2) S(1) O(3) 118.3(2)
C(16) S(1) C(4) 104.60(10)
S(1) C(4) C(5) 122.6(2)
C(4) C(5) C(6) 136.4(2)
C(5) C(6) C(7) 119.6(3)
C(6) C(7) C(8) 120.5(3)
C(7) C(8) C(9) 120.8(3)
C(8) C(9) N(10) 119.0(3)
C(9) N(10) C(11) 127.7(2)
N(10) C(11) C(12) 109.4(2)
C(11) C(12) C(4) 106.7(2)
C(11) C(12) C(13) 124.5(2)
C(5) C(4) C(12) 108.2(2)
C(12) C(4) S(1) 129.0(2)
C(12) C(13) C(14) 109.4(3)
C(12) C(13) C(15) 112.9(3)
C(14) C(13) C(15) 111.2(3)
C(4) C(12) C(13) 128.8(2)
C(6) C(5) N(10) 117.3(2)
C(4) C(5) N(10) 106.3(2)
C(5) N(10) C(9) 122.9(2)
C(5) N(10) C(11) 109.4(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
S(1) O(2) 1.433(3)
S(1) O(3) 1.432(2)
S(1) C(16) 1.765(4)
S(1) C(4) 1.716(2)
C(4) C(5) 1.398(3)
C(5) C(6) 1.421(3)
C(6) C(7) 1.364(5)
C(7) C(8) 1.409(5)
C(8) C(9) 1.344(4)
C(9) N(10) 1.373(3)
N(10) C(11) 1.383(3)
C(11) C(12) 1.360(3)
C(12) C(13) 1.505(4)
C(13) C(14) 1.505(6)
C(13) C(15) 1.479(5)
C(4) C(12) 1.435(3)
