#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202489.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_2202489
loop_
_publ_author_name
'Aravindan, P. G.'
'Selvanayagam, S.'
'Yogavel, M.'
'Velmurugan, D.'
'Ravikumar, K.'
'Nagarajan, N.'
'Perumal, P. T.'
_publ_section_title
;
3-Chloro-3-(9-ethyl-6-methyl-9H-carbazol-3-yl)propenal
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o1432
_journal_page_last               o1434
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C18 H16 Cl N O'
_chemical_formula_moiety         'C18 H16 Cl N O'
_chemical_formula_sum            'C18 H16 Cl N O'
_chemical_formula_weight         297.77
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                105.247(2)
_cell_angle_beta                 91.771(2)
_cell_angle_gamma                104.378(2)
_cell_formula_units_Z            2
_cell_length_a                   7.3191(7)
_cell_length_b                   8.9264(9)
_cell_length_c                   12.2024(12)
_cell_measurement_temperature    293(2)
_cell_volume                     741.11(13)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.334
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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               2202489
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Cl1 0.29248(8) 0.36763(6) 0.22958(4) 0.05956(19) Uani d . 1 . . Cl
C3 0.1870(2) 0.3345(2) 0.43559(14) 0.0409(4) Uani d . 1 . . C
C4A 0.2524(2) 0.5765(2) 0.59199(14) 0.0387(4) Uani d . 1 . . C
N1 0.1805(2) 0.58443(19) 0.77307(12) 0.0462(4) Uani d . 1 . . N
C5A 0.3126(2) 0.7420(2) 0.66139(14) 0.0407(4) Uani d . 1 . . C
C4 0.2586(2) 0.5004(2) 0.47764(14) 0.0397(4) Uani d . 1 . . C
H4 0.3106 0.5608 0.4291 0.048 Uiso calc R 1 . . H
C13 0.1879(2) 0.2487(2) 0.31532(15) 0.0428(4) Uani d . 1 . . C
C1A 0.1731(3) 0.4845(2) 0.66539(14) 0.0421(4) Uani d . 1 . . C
C8A 0.2669(3) 0.7407(2) 0.77223(15) 0.0425(4) Uani d . 1 . . C
C14 0.1174(3) 0.0911(2) 0.26654(18) 0.0579(5) Uani d . 1 . . C
H14 0.0596 0.0304 0.3135 0.069 Uiso calc R 1 . . H
C2 0.1097(3) 0.2465(2) 0.51167(17) 0.0536(5) Uani d . 1 . . C
H2 0.0621 0.1353 0.4838 0.064 Uiso calc R 1 . . H
C8 0.3092(3) 0.8816(2) 0.86172(16) 0.0516(5) Uani d . 1 . . C
H8 0.2788 0.8802 0.9349 0.062 Uiso calc R 1 . . H
C5 0.4012(3) 0.8878(2) 0.64073(16) 0.0473(4) Uani d . 1 . . C
H5 0.4307 0.8901 0.5675 0.057 Uiso calc R 1 . . H
C1 0.1019(3) 0.3182(2) 0.62487(17) 0.0538(5) Uani d . 1 . . C
H1 0.0504 0.2574 0.6732 0.065 Uiso calc R 1 . . H
O1 0.0638(3) -0.1403(2) 0.11213(15) 0.0904(6) Uani d . 1 . . O
C7 0.3974(3) 1.0232(2) 0.83830(17) 0.0559(5) Uani d . 1 . . C
H7 0.4262 1.1185 0.8972 0.067 Uiso calc R 1 . . H
C10 0.1243(3) 0.5343(3) 0.87411(16) 0.0530(5) Uani d . 1 . . C
H10A 0.0187 0.4383 0.8518 0.064 Uiso calc R 1 . . H
H10B 0.0816 0.6186 0.9259 0.064 Uiso calc R 1 . . H
C6 0.4456(3) 1.0291(2) 0.72885(17) 0.0531(5) Uani d . 1 . . C
C15 0.1207(3) 0.0042(3) 0.14920(19) 0.0658(6) Uani d . 1 . . C
H15 0.1696 0.0630 0.0992 0.079 Uiso calc R 1 . . H
C11 0.2840(3) 0.4999(3) 0.93519(19) 0.0727(7) Uani d . 1 . . C
H11A 0.3220 0.4125 0.8856 0.109 Uiso calc R 1 . . H
H11B 0.2424 0.4710 1.0025 0.109 Uiso calc R 1 . . H
H11C 0.3896 0.5941 0.9564 0.109 Uiso calc R 1 . . H
C12 0.5468(4) 1.1878(3) 0.7089(2) 0.0743(7) Uani d . 1 . . C
H12A 0.6410 1.1713 0.6573 0.111 Uiso calc R 1 . . H
H12B 0.6069 1.2626 0.7802 0.111 Uiso calc R 1 . . H
H12C 0.4568 1.2304 0.6765 0.111 Uiso calc R 1 . . H
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
Cl1 0.0879(4) 0.0482(3) 0.0404(3) 0.0143(2) 0.0143(2) 0.0114(2)
C3 0.0451(9) 0.0372(9) 0.0388(9) 0.0102(7) 0.0037(7) 0.0088(7)
C4A 0.0415(9) 0.0366(8) 0.0371(9) 0.0093(7) 0.0036(7) 0.0095(7)
N1 0.0543(9) 0.0470(8) 0.0343(7) 0.0087(7) 0.0087(6) 0.0105(6)
C5A 0.0445(9) 0.0398(9) 0.0370(9) 0.0124(7) 0.0039(7) 0.0084(7)
C4 0.0453(9) 0.0373(9) 0.0353(8) 0.0093(7) 0.0049(7) 0.0100(7)
C13 0.0459(10) 0.0397(9) 0.0416(9) 0.0127(7) 0.0038(7) 0.0083(7)
C1A 0.0461(9) 0.0422(9) 0.0365(9) 0.0095(7) 0.0052(7) 0.0104(7)
C8A 0.0446(9) 0.0434(9) 0.0390(9) 0.0134(7) 0.0059(7) 0.0089(7)
C14 0.0732(14) 0.0451(11) 0.0475(11) 0.0097(10) 0.0121(9) 0.0044(8)
C2 0.0720(13) 0.0348(9) 0.0478(11) 0.0051(9) 0.0057(9) 0.0096(8)
C8 0.0626(12) 0.0519(11) 0.0371(9) 0.0168(9) 0.0071(8) 0.0051(8)
C5 0.0597(11) 0.0400(9) 0.0387(9) 0.0095(8) 0.0058(8) 0.0086(7)
C1 0.0694(13) 0.0436(10) 0.0452(10) 0.0040(9) 0.0103(9) 0.0166(8)
O1 0.1218(16) 0.0490(9) 0.0731(11) 0.0041(9) 0.0213(10) -0.0129(8)
C7 0.0701(13) 0.0442(10) 0.0444(10) 0.0153(9) 0.0018(9) -0.0027(8)
C10 0.0610(12) 0.0584(12) 0.0383(10) 0.0102(9) 0.0151(8) 0.0158(8)
C6 0.0659(12) 0.0388(10) 0.0494(11) 0.0112(9) 0.0025(9) 0.0063(8)
C15 0.0795(15) 0.0504(12) 0.0539(12) 0.0109(11) 0.0107(11) -0.0030(9)
C11 0.0781(16) 0.0948(18) 0.0527(13) 0.0201(14) 0.0099(11) 0.0355(12)
C12 0.1058(19) 0.0407(11) 0.0645(14) 0.0046(12) 0.0090(13) 0.0086(10)
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
Cl1 C13 . 1.743(2) y
C3 C4 . 1.389(2) y
C3 C2 . 1.412(2) y
C3 C13 . 1.467(2) y
C4A C4 . 1.389(2) y
C4A C1A . 1.412(2) y
C4A C5A . 1.445(2) y
N1 C1A . 1.371(2) y
N1 C8A . 1.384(2) y
N1 C10 . 1.456(2) y
C5A C5 . 1.394(2) y
C5A C8A . 1.405(2) y
C4 H4 . 0.93 ?
C13 C14 . 1.334(3) y
C1A C1 . 1.390(3) y
C8A C8 . 1.391(3) y
C14 C15 . 1.442(3) y
C14 H14 . 0.93 ?
C2 C1 . 1.371(3) y
C2 H2 . 0.93 ?
C8 C7 . 1.375(3) y
C8 H8 . 0.93 ?
C5 C6 . 1.384(3) y
C5 H5 . 0.93 ?
C1 H1 . 0.93 ?
O1 C15 . 1.207(3) y
C7 C6 . 1.403(3) y
C7 H7 . 0.93 ?
C10 C11 . 1.504(3) y
C10 H10A . 0.97 ?
C10 H10B . 0.97 ?
C6 C12 . 1.513(3) y
C15 H15 . 0.93 ?
C11 H11A . 0.96 ?
C11 H11B . 0.96 ?
C11 H11C . 0.96 ?
C12 H12A . 0.96 ?
C12 H12B . 0.96 ?
C12 H12C . 0.96 ?