#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006260.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_2006260
loop_
_publ_author_name
'Govindasamy, L.'
'Velmurugan, D.'
'Ravikumar, K.'
'Mohanakrishnan, A.K.'
_publ_section_title
;
4-Hydroxy-6-methoxy-9-phenylsulfonylcarbazol-3-yl Methyl Ketone
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              771
_journal_page_last               773
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C21 H17 N O5 S'
_chemical_formula_weight         395.42
_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                 105.580(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.8680(10)
_cell_length_b                   14.9510(10)
_cell_length_c                   20.4360(10)
_cell_measurement_temperature    293(2)
_cell_volume                     3787.2(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.387
_refine_ls_R_factor_obs          .0457
_refine_ls_wR_factor_obs         .1149
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_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 
;
_cod_database_code               2006260
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_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
S1 .0532(4) .0400(4) .0509(4) .0021(3) .0186(3) .0026(3)
N1 .0406(12) .0505(14) .0512(13) -.0016(11) .0181(10) -.0037(11)
O1 .0559(11) .0574(12) .0616(12) .0173(10) .0132(10) .0031(10)
O2 .0723(12) .0526(12) .0647(12) -.0110(10) .0304(10) .0075(10)
O3 .0506(12) .102(2) .0729(15) .0010(12) .0087(11) .0019(13)
O4 .0500(11) .0728(14) .0516(12) -.0027(10) .0144(9) -.0002(10)
O5 .0571(12) .124(2) .0742(14) -.0034(13) .0410(11) .0011(14)
C1 .045(2) .055(2) .053(2) -.0036(14) .0160(14) -.0024(15)
C2 .045(2) .064(2) .066(2) -.0070(15) .0271(15) -.011(2)
C3 .037(2) .062(2) .076(2) -.0005(14) .021(2) -.003(2)
C4 .040(2) .055(2) .061(2) .0038(14) .0128(14) -.001(2)
C5 .0396(14) .038(2) .052(2) -.0033(12) .0165(13) -.0059(13)
C6 .043(2) .055(2) .074(2) -.0083(14) .0287(15) -.007(2)
C7 .045(2) .060(2) .058(2) -.0011(14) .0251(14) .0026(15)
C8 .0388(14) .041(2) .054(2) -.0050(12) .0193(13) -.0053(13)
C9 .0390(14) .045(2) .061(2) -.0039(13) .0160(13) -.0069(14)
C10 .0446(15) .040(2) .051(2) -.0059(13) .0174(13) -.0093(13)
C11 .0385(14) .0377(14) .051(2) -.0046(12) .0182(13) -.0065(13)
C12 .0400(14) .0376(15) .053(2) -.0050(12) .0182(13) -.0086(13)
C13 .079(2) .145(4) .078(2) .004(2) .048(2) .010(3)
C14 .044(2) .057(2) .076(2) -.0055(15) .018(2) -.008(2)
C15 .041(2) .096(3) .094(3) .002(2) .015(2) -.005(2)
C16 .049(2) .045(2) .046(2) .0014(13) .0183(13) .0017(13)
C17 .057(2) .055(2) .083(2) -.005(2) .031(2) -.012(2)
C18 .083(2) .052(2) .107(3) -.022(2) .035(2) -.013(2)
C19 .098(3) .048(2) .089(2) .008(2) .037(2) -.010(2)
C20 .079(2) .068(2) .111(3) .014(2) .050(2) -.015(2)
C21 .059(2) .058(2) .092(2) .001(2) .036(2) -.015(2)
S1' .0586(4) .0440(4) .0513(4) -.0052(3) .0238(3) -.0056(3)
N1' .0518(13) .0424(13) .0544(13) -.0010(11) .0229(11) .0013(11)
O1' .0760(12) .0643(13) .0688(13) .0151(11) .0446(11) -.0001(10)
O2' .0739(13) .0596(13) .0622(13) -.0255(11) .0161(11) -.0144(10)
O3' .0506(13) .147(2) .092(2) .0050(15) .0022(13) -.001(2)
O4' .0530(12) .104(2) .0595(13) .0047(12) .0122(11) .0005(12)
O5' .0558(12) .164(2) .0658(14) -.0021(14) .0329(11) -.0130(15)
C1' .050(2) .070(2) .049(2) -.004(2) .0168(14) -.001(2)
C2' .051(2) .085(2) .062(2) -.001(2) .031(2) .002(2)
C3' .044(2) .089(2) .069(2) -.010(2) .019(2) .000(2)
C4' .049(2) .066(2) .058(2) -.013(2) .0186(15) -.006(2)
C5' .046(2) .046(2) .052(2) -.0061(13) .0206(13) .0021(13)
C6' .046(2) .066(2) .078(2) .013(2) .028(2) .017(2)
C7' .055(2) .058(2) .072(2) .011(2) .032(2) .004(2)
C8' .052(2) .038(2) .062(2) .0037(13) .0256(14) .0075(13)
C9' .044(2) .053(2) .075(2) .0101(14) .016(2) .018(2)
C10' .055(2) .054(2) .055(2) .0062(15) .0186(15) .0104(15)
C11' .0408(15) .041(2) .055(2) .0035(13) .0150(13) .0108(13)
C12' .048(2) .044(2) .056(2) -.0003(13) .0224(14) .0067(13)
C13' .077(2) .182(5) .068(2) .002(3) .040(2) -.011(3)
C14' .050(2) .082(2) .082(2) .009(2) .012(2) .020(2)
C15' .046(2) .106(3) .121(3) .001(2) .018(2) .014(3)
C16' .0383(14) .040(2) .0431(15) -.0019(12) .0138(12) .0029(12)
C17' .0365(15) .045(2) .063(2) -.0002(14) .0028(14) .0090(14)
C18' .051(2) .041(2) .064(2) -.0078(14) -.001(2) .0042(15)
C19' .059(2) .044(2) .060(2) .006(2) .015(2) .0004(15)
C20' .040(2) .063(2) .069(2) .013(2) .0170(15) .007(2)
C21' .042(2) .063(2) .056(2) -.010(2) .0127(14) -.005(2)
loop_
_atom_site_label
_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_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
S1 .85898(6) .16936(5) .77738(4) .0472(2) Uani d . 1 . S
N1 .8944(2) .17052(14) .86219(11) .0463(6) Uani d . 1 . N
O1 .74910(15) .19810(13) .75673(9) .0588(6) Uani d . 1 . O
O2 .9402(2) .21830(13) .75678(10) .0608(6) Uani d . 1 . O
O3 1.2886(2) .0756(2) 1.11347(11) .0767(7) Uani d . 1 . O
O4 1.08317(15) .09031(13) 1.08191(9) .0580(6) Uani d . 1 . O
O5 .6667(2) .1194(2) 1.05584(11) .0805(7) Uani d . 1 . O
C1 .8355(2) .1213(2) 1.02352(14) .0504(8) Uani d . 1 . C
C2 .7255(2) .1310(2) 1.00873(15) .0562(8) Uani d . 1 . C
C3 .6643(2) .1526(2) .9436(2) .0574(9) Uani d . 1 . C
C4 .7109(2) .1663(2) .89029(15) .0522(8) Uani d . 1 . C
C5 .8231(2) .1563(2) .90518(13) .0423(7) Uani d . 1 . C
C6 1.1910(2) .1378(2) .9350(2) .0546(8) Uani d . 1 . C
C7 1.0988(2) .1562(2) .88457(15) .0524(8) Uani d . 1 . C
C8 1.0015(2) .1532(2) .90299(13) .0436(7) Uani d . 1 . C
C9 1.1911(2) .1150(2) 1.00218(14) .0481(7) Uani d . 1 . C
C10 1.0913(2) .1118(2) 1.01896(13) .0440(7) Uani d . 1 . C
C11 .9966(2) .1314(2) .96894(13) .0414(7) Uani d . 1 . C
C12 .8847(2) .1344(2) .97014(13) .0423(7) Uani d . 1 . C
C13 .7250(3) .1059(3) 1.1245(2) .0957(14) Uani d . 1 . C
C14 1.2912(2) .0938(2) 1.0545(2) .0588(9) Uani d . 1 . C
C15 1.3982(3) .0945(3) 1.0382(2) .0776(12) Uani d . 1 . C
C16 .8653(2) .0573(2) .75401(13) .0454(7) Uani d . 1 . C
C17 .7758(2) .0031(2) .7471(2) .0625(9) Uani d . 1 . C
C18 .7808(3) -.0842(2) .7286(2) .0786(11) Uani d . 1 . C
C19 .8729(3) -.1185(2) .7172(2) .0758(11) Uani d . 1 . C
C20 .9618(3) -.0653(2) .7248(2) .0814(11) Uani d . 1 . C
C21 .9589(2) .0232(2) .7429(2) .0666(9) Uani d . 1 . C
S1' 1.34077(6) .16434(5) .75353(4) .0496(2) Uani d . 1 . S
N1' 1.3050(2) .19919(14) .67220(11) .0479(6) Uani d . 1 . N
O1' 1.2496(2) .17746(13) .77992(10) .0649(6) Uani d . 1 . O
O2' 1.4402(2) .20699(13) .78582(10) .0657(6) Uani d . 1 . O
O3' .9189(2) .0937(2) .41924(13) .0997(9) Uani d . 1 . O
O4' 1.1227(2) .1137(2) .45206(11) .0726(7) Uani d . 1 . O
O5' 1.5427(2) .1242(2) .48778(11) .0920(8) Uani d . 1 . O
C1' 1.3704(2) .1400(2) .51389(15) .0552(8) Uani d . 1 . C
C2' 1.4816(2) .1430(2) .5319(2) .0626(9) Uani d . 1 . C
C3' 1.5397(2) .1664(2) .5974(2) .0667(10) Uani d . 1 . C
C4' 1.4895(2) .1859(2) .6479(2) .0568(9) Uani d . 1 . C
C5' 1.3783(2) .1818(2) .63042(13) .0463(7) Uani d . 1 . C
C6' 1.0092(2) .1704(2) .5947(2) .0610(9) Uani d . 1 . C
C7' 1.0994(2) .1913(2) .6449(2) .0587(9) Uani d . 1 . C
C8' 1.1989(2) .1838(2) .62963(14) .0488(7) Uani d . 1 . C
C9' 1.0112(2) .1423(2) .5290(2) .0573(9) Uani d . 1 . C
C10' 1.1123(2) .1389(2) .51393(15) .0538(8) Uani d . 1 . C
C11' 1.2049(2) .1590(2) .56425(14) .0451(7) Uani d . 1 . C
C12' 1.3181(2) .1585(2) .56508(14) .0474(7) Uani d . 1 . C
C13' 1.4891(3) .1000(4) .4206(2) .105(2) Uani d . 1 . C
C14' .9136(3) .1155(2) .4776(2) .0724(10) Uani d . 1 . C
C15' .8066(3) .1122(3) .4937(2) .0922(14) Uani d . 1 . C
C16' 1.3643(2) .0495(2) .74629(12) .0398(7) Uani d . 1 . C
C17' 1.2799(2) -.0044(2) .71197(15) .0504(8) Uani d . 1 . C
C18' 1.3001(2) -.0933(2) .7033(2) .0554(9) Uani d . 1 . C
C19' 1.4008(2) -.1273(2) .72836(15) .0543(8) Uani d . 1 . C
C20' 1.4839(2) -.0748(2) .7632(2) .0570(9) Uani d . 1 . C
C21' 1.4668(2) .0147(2) .77227(15) .0534(8) Uani d . 1 . C
H1 .8809(18) .1046(16) 1.0668(12) .044(7) Uiso d . 1 . H
H3 .584(2) .1607(17) .9363(12) .057(8) Uiso d . 1 . H
H4 .6637(19) .1843(17) .8478(12) .052(8) Uiso d . 1 . H
H41 1.166(2) .0814(19) 1.1100(14) .081(10) Uiso d . 1 . H
H6 1.259(2) .1418(17) .9276(12) .053(8) Uiso d . 1 . H
H7 1.101(2) .1728(19) .8384(14) .072(9) Uiso d . 1 . H
H13A .669(3) .100(2) 1.1464(17) .108 Uiso d . 1 . H
H13B .774(3) .152(2) 1.1425(18) .108 Uiso d . 1 . H
H13C .763(3) .049(3) 1.1271(18) .108 Uiso d . 1 . H
H15A 1.455(3) .077(2) 1.0760(18) .115(13) Uiso d . 1 . H
H15B 1.397(3) .054(2) .9993(17) .104(12) Uiso d . 1 . H
H15C 1.413(3) .149(3) 1.020(2) .129(16) Uiso d . 1 . H
H17 .716(2) .027(2) .7525(14) .075(10) Uiso d . 1 . H
H18 .720(2) -.120(2) .7236(14) .076(10) Uiso d . 1 . H
H19 .875(3) -.184(2) .7057(17) .106(12) Uiso d . 1 . H
H20 1.020(2) -.086(2) .7165(15) .083(11) Uiso d . 1 . H
H21 1.025(3) .064(2) .7483(15) .092(11) Uiso d . 1 . H
H1' 1.3300(17) .1210(15) .4712(11) .035(6) Uiso d . 1 . H
H3' 1.615(2) .1688(18) .6080(13) .063(9) Uiso d . 1 . H
H4' 1.531(2) .2008(19) .6899(13) .065(9) Uiso d . 1 . H
H41' 1.044(3) .098(3) .429(2) .142(16) Uiso d . 1 . H
H6' .946(2) .1766(18) .6050(13) .061(9) Uiso d . 1 . H
H7' 1.094(2) .213(2) .6870(15) .085(11) Uiso d . 1 . H
H17' 1.2134(18) .0197(16) .6948(11) .046(7) Uiso d . 1 . H
H18' 1.247(2) -.1308(17) .6791(12) .056(8) Uiso d . 1 . H
H19' 1.417(2) -.1859(19) .7200(13) .062(9) Uiso d . 1 . H
H20' 1.553(2) -.1008(17) .7847(13) .060(8) Uiso d . 1 . H
H21' 1.518(2) .0525(19) .7973(14) .071(9) Uiso d . 1 . H
H113 1.538(3) .089(3) .4003(17) .106 Uiso d . 1 . H
H213 1.450(3) .156(2) .3983(18) .106 Uiso d . 1 . H
H313 1.433(3) .053(2) .4120(17) .106 Uiso d . 1 . H
H115 .775(3) .171(2) .5002(17) .106 Uiso d . 1 . H
H215 .806(3) .069(2) .5321(17) .106 Uiso d . 1 . H
H315 .757(3) .083(2) .4533(17) .106 Uiso d . 1 . H
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 O2 . 1.428(2) yes
S1 O1 . 1.429(2) yes
S1 N1 . 1.670(2) yes
S1 C16 . 1.751(3) yes
N1 C8 . 1.430(3) yes
N1 C5 . 1.447(3) yes
O3 C14 . 1.244(4) no
O4 C10 . 1.357(3) no
O4 H41 . 1.07(3) ?
O5 C2 . 1.386(3) no
O5 C13 . 1.416(4) no
C1 C2 . 1.374(4) ?
C1 C12 . 1.414(4) ?
C1 H1 . .95(2) ?
C2 C3 . 1.390(4) ?
C3 C4 . 1.394(4) ?
C3 H3 . 1.01(2) ?
C4 C5 . 1.400(3) ?
C4 H4 . .96(2) ?
C5 C12 . 1.391(3) ?
C6 C7 . 1.374(4) ?
C6 C9 . 1.414(4) ?
C6 H6 . .93(3) ?
C7 C8 . 1.401(4) ?
C7 H7 . .98(3) ?
C8 C11 . 1.404(4) ?
C9 C10 . 1.416(4) ?
C9 C14 . 1.471(4) ?
C10 C11 . 1.395(3) ?
C11 C12 . 1.448(3) ?
C13 H13A . .95(4) ?
C13 H13B . .94(4) ?
C13 H13C . .97(4) ?
C14 C15 . 1.501(4) ?
C15 H15A . .94(3) ?
C15 H15B . 1.00(3) ?
C15 H15C . .94(4) ?
C16 C21 . 1.381(4) ?
C16 C17 . 1.385(4) ?
C17 C18 . 1.364(4) ?
C17 H17 . .88(3) ?
C18 C19 . 1.368(5) ?
C18 H18 . .93(3) ?
C19 C20 . 1.368(5) ?
C19 H19 . 1.00(3) ?
C20 C21 . 1.376(5) ?
C20 H20 . .87(3) ?
C21 H21 . 1.03(3) ?
S1' O2' . 1.423(2) yes
S1' O1' . 1.430(2) yes
S1' N1' . 1.684(2) yes
S1' C16' . 1.756(3) yes
N1' C8' . 1.426(3) yes
N1' C5' . 1.455(3) yes
O3' C14' . 1.255(4) no
O4' C10' . 1.359(3) no
O4' H41' . 1.03(4) ?
O5' C2' . 1.375(3) no
O5' C13' . 1.407(4) no
C1' C2' . 1.380(4) ?
C1' C12' . 1.415(4) ?
C1' H1' . .93(2) ?
C2' C3' . 1.391(4) ?
C3' C4' . 1.387(4) ?
C3' H3' . .94(3) ?
C4' C5' . 1.380(4) ?
C4' H4' . .91(3) ?
C5' C12' . 1.396(4) ?
C6' C7' . 1.363(4) ?
C6' C9' . 1.415(4) ?
C6' H6' . .89(3) ?
C7' C8' . 1.402(4) ?
C7' H7' . .94(3) ?
C8' C11' . 1.409(4) ?
C9' C10' . 1.416(4) ?
C9' C14' . 1.461(4) ?
C10' C11' . 1.382(4) ?
C11' C12' . 1.452(4) ?
C13' H113 . .86(4) ?
C13' H213 . 1.01(3) ?
C13' H313 . .99(3) ?
C14' C15' . 1.500(5) ?
C15' H115 . 1.00(3) ?
C15' H215 . 1.02(3) ?
C15' H315 . 1.00(3) ?
C16' C17' . 1.382(3) ?
C16' C21' . 1.385(4) ?
C17' C18' . 1.375(4) ?
C17' H17' . .91(2) ?
C18' C19' . 1.358(4) ?
C18' H18' . .92(2) ?
C19' C20' . 1.363(4) ?
C19' H19' . .93(3) ?
C20' C21' . 1.377(4) ?
C20' H20' . .96(3) ?
C21' H21' . .91(3) ?